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

C20H20ClNO4S — CID 6610123

IUPAC(2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCC[C@@H]1C=C(C(=O)O)[C@H](c2cccc(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO4S/c1-3-16-12-18(20(23)24)19(14-5-4-6-15(21)11-14)22(16)27(25,26)17-9-7-13(2)8-10-17/h4-12,16,19H,3H2,1-2H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyOSJHFGNYLYUODZ-APWZRJJASA-N
MW405.90 g/mol
LogP4.18
Rot. Bonds5

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

(2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 6610123) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID6610123
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name(2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCC[C@@H]1C=C(C(=O)O)[C@H](c2cccc(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO4S/c1-3-16-12-18(20(23)24)19(14-5-4-6-15(21)11-14)22(16)27(25,26)17-9-7-13(2)8-10-17/h4-12,16,19H,3H2,1-2H3,(H,23,24)/t16-,19+/m1/s1
InChIKeyOSJHFGNYLYUODZ-APWZRJJASA-N
XLogP4.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (CID 6610123) is (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is CC[C@@H]1C=C(C(=O)O)[C@H](c2cccc(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is OSJHFGNYLYUODZ-APWZRJJASA-N. The full InChI is InChI=1S/C20H20ClNO4S/c1-3-16-12-18(20(23)24)19(14-5-4-6-15(21)11-14)22(16)27(25,26)17-9-7-13(2)8-10-17/h4-12,16,19H,3H2,1-2H3,(H,23,24)/t16-,19+/m1/s1.
What are the key properties of (2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
(2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 405.90 g/mol, XLogP of 4.18, 5 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-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 6610123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).