3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid

C16H17NO4S — CID 60603862

IUPAC3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2C)cc1C
InChIInChI=1S/C16H17NO4S/c1-10-7-8-13(9-11(10)2)22(20,21)17-15-6-4-5-14(12(15)3)16(18)19/h4-9,17H,1-3H3,(H,18,19)
InChIKeyWMEPKCFVSHJSGJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.11
Rot. Bonds4

About 3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid

3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid (PubChem CID 60603862) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
PubChem CID60603862
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2C)cc1C
InChIInChI=1S/C16H17NO4S/c1-10-7-8-13(9-11(10)2)22(20,21)17-15-6-4-5-14(12(15)3)16(18)19/h4-9,17H,1-3H3,(H,18,19)
InChIKeyWMEPKCFVSHJSGJ-UHFFFAOYSA-N
XLogP3.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 166178665
2-[(4-chloro-3-methylphenyl)sulfonylamino]benzoic acid
CID 962498
N-(2-hydroxy-3-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 79602574
2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 39846212
2-methyl-5-[(2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 79042866
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
CID 61275775
N-(2-fluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 17377370
N-(2-hydroxy-4-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 43384594
N-(3-acetyl-2-methylphenyl)-4-bromobenzenesulfonamide
CID 91114116
N-cyclopentyl-2-methyl-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 19062446
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid (CID 60603862) is 3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2C)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
The InChIKey is WMEPKCFVSHJSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-7-8-13(9-11(10)2)22(20,21)17-15-6-4-5-14(12(15)3)16(18)19/h4-9,17H,1-3H3,(H,18,19).
What are the key properties of 3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid is sourced from PubChem (CID 60603862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).