(2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid

C14H16ClNO4S — CID 16655183

IUPAC(2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCC[C@H]1C=C(C(=O)O)[C@@H](c2ccc(Cl)cc2)N1S(C)(=O)=O
InChIInChI=1S/C14H16ClNO4S/c1-3-11-8-12(14(17)18)13(16(11)21(2,19)20)9-4-6-10(15)7-5-9/h4-8,11,13H,3H2,1-2H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyQYTCZZOKMGCHMW-WCQYABFASA-N
MW329.81 g/mol
LogP2.45
Rot. Bonds4

About (2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid

(2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 16655183) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is (2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID16655183
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name(2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCC[C@H]1C=C(C(=O)O)[C@@H](c2ccc(Cl)cc2)N1S(C)(=O)=O
InChIInChI=1S/C14H16ClNO4S/c1-3-11-8-12(14(17)18)13(16(11)21(2,19)20)9-4-6-10(15)7-5-9/h4-8,11,13H,3H2,1-2H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyQYTCZZOKMGCHMW-WCQYABFASA-N
XLogP2.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of (2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid (CID 16655183) is (2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for (2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid is CC[C@H]1C=C(C(=O)O)[C@@H](c2ccc(Cl)cc2)N1S(C)(=O)=O.
What is the InChIKey of (2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is QYTCZZOKMGCHMW-WCQYABFASA-N. The full InChI is InChI=1S/C14H16ClNO4S/c1-3-11-8-12(14(17)18)13(16(11)21(2,19)20)9-4-6-10(15)7-5-9/h4-8,11,13H,3H2,1-2H3,(H,17,18)/t11-,13+/m0/s1.
What are the key properties of (2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
(2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 329.81 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 16655183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).