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

C25H30ClNO4S — CID 58360914

IUPAC(2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=C[C@H]1C(C)CC(C)(C)C
InChIInChI=1S/C25H30ClNO4S/c1-16-8-6-7-9-22(16)32(30,31)27-21(17(2)15-25(3,4)5)14-20(24(28)29)23(27)18-10-12-19(26)13-11-18/h6-14,17,21,23H,15H2,1-5H3,(H,28,29)/t17?,21-,23-/m0/s1
InChIKeyMBQDKBYJCYODAN-ZONZVIQZSA-N
MW476.04 g/mol
LogP5.85
Rot. Bonds6

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

(2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 58360914) has the molecular formula C25H30ClNO4S and a molecular weight of 476.04 g/mol. Its IUPAC name is (2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID58360914
Molecular FormulaC25H30ClNO4S
Molecular Weight476.04 g/mol
Exact Mass475.16
IUPAC Name(2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=C[C@H]1C(C)CC(C)(C)C
InChIInChI=1S/C25H30ClNO4S/c1-16-8-6-7-9-22(16)32(30,31)27-21(17(2)15-25(3,4)5)14-20(24(28)29)23(27)18-10-12-19(26)13-11-18/h6-14,17,21,23H,15H2,1-5H3,(H,28,29)/t17?,21-,23-/m0/s1
InChIKeyMBQDKBYJCYODAN-ZONZVIQZSA-N
XLogP5.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.04
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of (2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (CID 58360914) is (2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Cl)cc2)C(C(=O)O)=C[C@H]1C(C)CC(C)(C)C.
What is the InChIKey of (2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is MBQDKBYJCYODAN-ZONZVIQZSA-N. The full InChI is InChI=1S/C25H30ClNO4S/c1-16-8-6-7-9-22(16)32(30,31)27-21(17(2)15-25(3,4)5)14-20(24(28)29)23(27)18-10-12-19(26)13-11-18/h6-14,17,21,23H,15H2,1-5H3,(H,28,29)/t17?,21-,23-/m0/s1.
What are the key properties of (2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
(2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 476.04 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(4-chlorophenyl)-5-(4,4-dimethylpentan-2-yl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 58360914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).