4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid

C17H17NO5S — CID 5085676

IUPAC4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO5S/c1-3-16(19)18-14-10-12(17(20)21)6-9-15(14)24(22,23)13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWCKIIRWJMBTLNN-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.87
Rot. Bonds5

About 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid

4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid (PubChem CID 5085676) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
PubChem CID5085676
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO5S/c1-3-16(19)18-14-10-12(17(20)21)6-9-15(14)24(22,23)13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyWCKIIRWJMBTLNN-UHFFFAOYSA-N
XLogP2.87
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic 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

4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-(butanoylamino)-N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylbenzamide
CID 4576996
3-(butanoylamino)-N-(2,2-dimethoxyethyl)-N-methyl-4-(4-methylphenyl)sulfonylbenzamide
CID 4577058
6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid
CID 101126034
4-iodo-3-(propanoylamino)benzoic acid
CID 127019066
3-(butanoylamino)-4-(4-chlorophenyl)sulfonyl-N-[2-(4-methylphenyl)ethyl]benzamide
CID 4048482
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
4-methyl-3-(propanoylamino)benzoate
CID 4745923
3-acetamido-4-fluorosulfonylbenzoic acid
CID 167739166
3,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 1296278
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid (CID 5085676) is 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid?
The InChIKey is WCKIIRWJMBTLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-3-16(19)18-14-10-12(17(20)21)6-9-15(14)24(22,23)13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid?
4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid is sourced from PubChem (CID 5085676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).