4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid

C20H17NO4S — CID 1105773

IUPAC4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H17NO4S/c22-20(23)17-13-11-16(12-14-17)15-21(18-7-3-1-4-8-18)26(24,25)19-9-5-2-6-10-19/h1-14H,15H2,(H,22,23)
InChIKeyHUGSTMCUOAXRQI-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.78
Rot. Bonds6

About 4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid

4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid (PubChem CID 1105773) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid
PubChem CID1105773
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H17NO4S/c22-20(23)17-13-11-16(12-14-17)15-21(18-7-3-1-4-8-18)26(24,25)19-9-5-2-6-10-19/h1-14H,15H2,(H,22,23)
InChIKeyHUGSTMCUOAXRQI-UHFFFAOYSA-N
XLogP3.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N,4-dimethylphenylsulfonamido)benzoic acid
CID 258011
3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
3-[Benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2357151
3-(Allyl-Phenyl-Sulfamoyl)-Benzoic Acid
CID 2386003
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
3-[Benzyl(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3688235
4-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2318939
4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
3-[Butyl(phenyl)sulfamoyl]benzoic acid
CID 2329095
3-[Benzyl(2-chlorophenyl)sulfamoyl]benzoic acid
CID 2385977
3-(1,1-Dioxido-1,2-thiazinan-2-yl)benzoic acid
CID 645890
3-{Benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
CID 2357158

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid?
The IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid (CID 1105773) is 4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid is O=C(O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid?
The InChIKey is HUGSTMCUOAXRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c22-20(23)17-13-11-16(12-14-17)15-21(18-7-3-1-4-8-18)26(24,25)19-9-5-2-6-10-19/h1-14H,15H2,(H,22,23).
What are the key properties of 4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid?
4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid has a molecular weight of 367.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 1105773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).