(2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid

C19H18ClNO4S — CID 155533273

IUPAC(2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)C=C(C(=O)O)[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H18ClNO4S/c1-12-6-8-16(9-7-12)26(24,25)21-13(2)10-17(19(22)23)18(21)14-4-3-5-15(20)11-14/h3-11,13,18H,1-2H3,(H,22,23)/t13-,18+/m1/s1
InChIKeyOUUBKQHQGAUOQY-ACJLOTCBSA-N
MW391.88 g/mol
LogP3.79
Rot. Bonds4

About (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid

(2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 155533273) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID155533273
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name(2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)C=C(C(=O)O)[C@@H]2c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H18ClNO4S/c1-12-6-8-16(9-7-12)26(24,25)21-13(2)10-17(19(22)23)18(21)14-4-3-5-15(20)11-14/h3-11,13,18H,1-2H3,(H,22,23)/t13-,18+/m1/s1
InChIKeyOUUBKQHQGAUOQY-ACJLOTCBSA-N
XLogP3.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (CID 155533273) is (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@H](C)C=C(C(=O)O)[C@@H]2c2cccc(Cl)c2)cc1.
What is the InChIKey of (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is OUUBKQHQGAUOQY-ACJLOTCBSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-12-6-8-16(9-7-12)26(24,25)21-13(2)10-17(19(22)23)18(21)14-4-3-5-15(20)11-14/h3-11,13,18H,1-2H3,(H,22,23)/t13-,18+/m1/s1.
What are the key properties of (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
(2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 391.88 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 155533273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).