1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid

C17H14ClNO4S — CID 16655996

IUPAC1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
SMILESO=C(O)C1=CCN(S(=O)(=O)c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO4S/c18-13-8-6-12(7-9-13)16-15(17(20)21)10-11-19(16)24(22,23)14-4-2-1-3-5-14/h1-10,16H,11H2,(H,20,21)
InChIKeyMUYOLHLJUJFSJH-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.10
Rot. Bonds4

About 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid

1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 16655996) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID16655996
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid
SMILESO=C(O)C1=CCN(S(=O)(=O)c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO4S/c18-13-8-6-12(7-9-13)16-15(17(20)21)10-11-19(16)24(22,23)14-4-2-1-3-5-14/h1-10,16H,11H2,(H,20,21)
InChIKeyMUYOLHLJUJFSJH-UHFFFAOYSA-N
XLogP3.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-ethyl (2S)-2-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831163
ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359172
S-ethyl (2S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831275
S-ethyl (2R)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate
CID 156831090
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 156831124
S-ethyl (2S)-1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carbothioate
CID 156831158
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750
(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102629
(2S,6S)-1-(benzenesulfonyl)-6-(3-chlorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656526
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
ethyl 2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 53382877
(2R)-1,4-bis(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-2-carboxamide
CID 1106387

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid (CID 16655996) is 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid is O=C(O)C1=CCN(S(=O)(=O)c2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is MUYOLHLJUJFSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c18-13-8-6-12(7-9-13)16-15(17(20)21)10-11-19(16)24(22,23)14-4-2-1-3-5-14/h1-10,16H,11H2,(H,20,21).
What are the key properties of 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid?
1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 363.82 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 16655996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).