Bentrofene
Also known as n-{4-[(4-aminophenyl)sulfonyl]phenyl}glycine- morpholine(1:1), Morpholinium acediasulfone, Diaminodiphenylsulfone-N-acetic acid morpholine salt
Key facts
What buyers check first
- CAS number
- 1301-01-5
- Formula
- C18H23N3O5S
- Molar mass
- 393.47 g/mol
- HS code
- 293090
- Category
- Amino acids and derivatives
What is Bentrofene?
Plain description, key identifiers and synonyms
Bentrofene is a chemical substance with the molecular formula C18H23N3O5S and a molar mass of 393.47 g/mol. Its CAS registry number is 1301-01-5. The IUPAC name is 2-[4-(4-aminophenyl)sulfonylanilino]acetic acid, morpholine.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- 2-[4-(4-aminophenyl)sulfonylanilino]acetic acid, morpholine
- CAS number
- 1301-01-5 CAS number cross-checked
- Molecular formula
- C18H23N3O5S
- InChIKey
- MZBUHYXDDFJUHX-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H14N2O4S.C4H9NO/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18;1-3-6-4-2-5-1/h1-8,16H,9,15H2,(H,17,18);5H,1-4H2
- SMILES (canonical and isomeric)
- C1COCCN1.C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NCC(=O)O
Synonyms
- n-{4-[(4-aminophenyl)sulfonyl]phenyl}glycine- morpholine(1:1)
- Morpholinium acediasulfone
- Diaminodiphenylsulfone-N-acetic acid morpholine salt
- N-[4-(4-Aminobenzene-1-sulfonyl)phenyl]glycine--morpholine (1/1)
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 393.47 g/molcalc.Computed value |
|---|---|
| Exact mass | 393.1358 Dacalc.Computed value |
| LogP (octanol/water) | 1.2calc.Computed value |
| Topological polar surface area | 130.8 Ųcalc.Computed value |
| Hydrogen bond donors | 4calc.Computed value |
| Hydrogen bond acceptors | 7calc.Computed value |
| Rotatable bonds | 5calc.Computed value |
| Heavy atoms | 27calc.Computed value |
| Rings | 3calc.Computed value |
| Aromatic rings | 2calc.Computed value |
| Fraction sp3 carbons | 0.28calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 0calc.Computed value |
| Components | 2calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
O=S(=O)(c1ccccc1)c1ccccc1
2 rings, 15 atoms, the Diphenyl sulfone ring system.
1,066 other chemicals share this scaffoldSafety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Bentrofene suppliers
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Bentrofene price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Bentrofene is traded under.
Organo-sulphur compounds, other
- China40.7%
- United States10.9%
- Japan9.3%
- United States13.3%
- Brazil12.6%
- China6.6%
The HS code shown for Bentrofene is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Parent compound
The neutral parent of this salt, hydrate or mixture
Same formula isomers
Different compounds that share this molecular formula
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![N-[(4-Nitrophenyl)carbamothioyl]-2-(2-oxo-5-pentyloxolan-3-yl)acetamide chemical structure, C18H23N3O5S, CAS 368889-70-7](/s/WORCYIYHCAMEQJ-UHFFFAOYSA-N.svg)
![N-(2-(tert-Butyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-3,4-dimethoxybenzamide chemical structure, C18H23N3O5S, CAS 449784-47-8](/s/WGJPUDLYBUCKOU-UHFFFAOYSA-N.svg)
![N-(3,4-Dimethoxyphenyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide chemical structure, C18H23N3O5S, CAS 824974-59-6](/s/OTIQSEUOOIVQMS-UHFFFAOYSA-N.svg)
![N-(2-tert-Butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-methoxyphenoxy)acetamide chemical structure, C18H23N3O5S, CAS 893924-10-2](/s/LVQJVGYAOPTOIX-UHFFFAOYSA-N.svg)
![5,5-Dimethyl-2-{2-[4-(morpholine-4-sulfonyl)phenyl]hydrazin-1-ylidene}cyclohexane-1,3-dione chemical structure, C18H23N3O5S, CAS 326909-78-8](/s/ULWZAYPBCWBDRF-UHFFFAOYSA-N.svg)
![N-(2-{[4-(2-Methoxyphenyl)piperazin-1-yl]sulfonyl}ethyl)furan-2-carboxamide chemical structure, C18H23N3O5S, CAS 897611-46-0](/s/GDBXVFKZIAHZDY-UHFFFAOYSA-N.svg)
![3-[5-(2H-1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(butane-1-sulfonyl)piperidine chemical structure, C18H23N3O5S, CAS 1171546-45-4](/s/RLQMDRWVMQQVID-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Bentrofene, based on the data on this page
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Guides for buyers
Practical guides that help when you source, ship or handle Bentrofene
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
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