3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid

C15H15NO4S — CID 100552976

IUPAC3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H15NO4S/c1-11-8-9-12(15(17)18)10-14(11)16(2)21(19,20)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,18)
InChIKeyKDZDJJVQQRGANO-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.52
Rot. Bonds4

About 3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid

3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid (PubChem CID 100552976) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
PubChem CID100552976
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H15NO4S/c1-11-8-9-12(15(17)18)10-14(11)16(2)21(19,20)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,18)
InChIKeyKDZDJJVQQRGANO-UHFFFAOYSA-N
XLogP2.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
CID 100553005
3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid
CID 94622722
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
4-[benzenesulfonyl(methyl)amino]-N,3-dimethylbenzamide
CID 50946608
4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
CID 100552827
3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid
CID 56797687
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210993
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide
CID 142017251
4-hydroxy-N-methyl-N-(2-methyl-5-thiophen-2-ylphenyl)benzenesulfonamide
CID 67282795
[4-[benzenesulfonyl(methyl)amino]phenyl] 3,4-dimethylbenzoate
CID 71904341
4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922874

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid (CID 100552976) is 3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid?
The InChIKey is KDZDJJVQQRGANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-11-8-9-12(15(17)18)10-14(11)16(2)21(19,20)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,18).
What are the key properties of 3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid?
3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 100552976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).