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

C16H17NO4S — CID 166178665

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

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

3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid (PubChem CID 166178665) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
PubChem CID166178665
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2C)c(C)c1
InChIInChI=1S/C16H17NO4S/c1-10-7-8-15(11(2)9-10)22(20,21)17-14-6-4-5-13(12(14)3)16(18)19/h4-9,17H,1-3H3,(H,18,19)
InChIKeyWWUJLFPXKZSLOH-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-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 60603862
2-[(4-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 71439747
2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
CID 61275775
2,4-dimethyl-N-[2-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 31813143
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313
3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxamide
CID 20775712
2-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 39846063
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46291639
N-(2-bromo-5-methylphenyl)-2,4-dimethylbenzenesulfonamide
CID 82757244
3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
CID 131962177
2,4-dimethyl-N-(2-methyl-5-methylsulfonylphenyl)benzenesulfonamide
CID 26267558
3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid
CID 61454859

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid (CID 166178665) is 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2C)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
The InChIKey is WWUJLFPXKZSLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-10-7-8-15(11(2)9-10)22(20,21)17-14-6-4-5-13(12(14)3)16(18)19/h4-9,17H,1-3H3,(H,18,19).
What are the key properties of 3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
3-[(2,4-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-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid is sourced from PubChem (CID 166178665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).