3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid

C18H19NO6S — CID 100820243

IUPAC3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid
SMILESCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C18H19NO6S/c1-3-10-19(15-7-5-4-6-14(15)18(22)23)26(24,25)16-11-13(17(20)21)9-8-12(16)2/h4-9,11H,3,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyAJEOMHIUYMFWTO-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.00
Rot. Bonds7

About 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid

3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid (PubChem CID 100820243) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid
PubChem CID100820243
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid
SMILESCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C18H19NO6S/c1-3-10-19(15-7-5-4-6-14(15)18(22)23)26(24,25)16-11-13(17(20)21)9-8-12(16)2/h4-9,11H,3,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyAJEOMHIUYMFWTO-UHFFFAOYSA-N
XLogP3.00
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[butyl-(2,4,5-trichlorophenyl)sulfonylamino]benzoic acid
CID 100820120
3-[cyclopropyl(propyl)sulfamoyl]-4-methylbenzoic acid
CID 43270265
3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 60951989
4-methylbenzene-1,3-dicarboxylic acid;phthalic acid
CID 162069170
2-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]benzoic acid
CID 1379292
3-[ethyl(phenyl)sulfamoyl]-4-methyl-N-propylbenzamide
CID 18104844
3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
CID 129360457
4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 104654629
3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
2-[butyl(thiophen-3-ylsulfonyl)amino]benzoic acid
CID 138042034
2-[benzenesulfonyl(2-carboxyethyl)amino]benzoic acid
CID 50894689
4-methyl-3-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzoic acid
CID 146121375

Frequently Asked Questions

What is the IUPAC name of 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid (CID 100820243) is 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid is CCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid?
The InChIKey is AJEOMHIUYMFWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-3-10-19(15-7-5-4-6-14(15)18(22)23)26(24,25)16-11-13(17(20)21)9-8-12(16)2/h4-9,11H,3,10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid?
3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid has a molecular weight of 377.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-carboxyphenyl)-propylsulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 100820243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).