3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid

C16H16N2O5S — CID 39839388

IUPAC3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid
SMILESCNC(=O)c1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C16H16N2O5S/c1-10-4-3-5-13(16(20)21)14(10)18-24(22,23)12-8-6-11(7-9-12)15(19)17-2/h3-9,18H,1-2H3,(H,17,19)(H,20,21)
InChIKeyUBEXSJLPXUIWBB-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.85
Rot. Bonds5

About 3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid

3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 39839388) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid
PubChem CID39839388
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid
SMILESCNC(=O)c1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C16H16N2O5S/c1-10-4-3-5-13(16(20)21)14(10)18-24(22,23)12-8-6-11(7-9-12)15(19)17-2/h3-9,18H,1-2H3,(H,17,19)(H,20,21)
InChIKeyUBEXSJLPXUIWBB-UHFFFAOYSA-N
XLogP1.85
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 43069593
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069576
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
4-acetyl-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 43069430
N-cyclopropyl-4-[(2,6-dimethylphenyl)sulfamoyl]benzamide
CID 109058325
N-(2,6-dimethylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 109061714
methyl 4-[[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]benzoate
CID 43069472
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-methylbenzamide
CID 4933955
4-[(2,6-dimethylphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 109059730
4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 2725735

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid (CID 39839388) is 3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid is CNC(=O)c1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)O)cc1.
What is the InChIKey of 3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is UBEXSJLPXUIWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-10-4-3-5-13(16(20)21)14(10)18-24(22,23)12-8-6-11(7-9-12)15(19)17-2/h3-9,18H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid?
3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 348.38 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 39839388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).