(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C27H26ClNO4S — CID 25102629

IUPAC(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26ClNO4S/c1-3-19-6-8-20(9-7-19)25-17-16-24(27(30)31)26(21-10-12-22(28)13-11-21)29(25)34(32,33)23-14-4-18(2)5-15-23/h4-16,25-26H,3,17H2,1-2H3,(H,30,31)/t25-,26-/m0/s1
InChIKeyACJOQJGTZBPCMX-UIOOFZCWSA-N
MW496.03 g/mol
LogP6.10
Rot. Bonds6

About (2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102629) has the molecular formula C27H26ClNO4S and a molecular weight of 496.03 g/mol. Its IUPAC name is (2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102629
Molecular FormulaC27H26ClNO4S
Molecular Weight496.03 g/mol
Exact Mass495.13
IUPAC Name(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26ClNO4S/c1-3-19-6-8-20(9-7-19)25-17-16-24(27(30)31)26(21-10-12-22(28)13-11-21)29(25)34(32,33)23-14-4-18(2)5-15-23/h4-16,25-26H,3,17H2,1-2H3,(H,30,31)/t25-,26-/m0/s1
InChIKeyACJOQJGTZBPCMX-UIOOFZCWSA-N
XLogP6.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.03
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155561065
(2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155513675
(2S,6S)-1-(benzenesulfonyl)-6-(3-chlorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656526
(2S,6S)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102724
(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655835
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656253
(2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155515257
(2S,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155556896
(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155550478
(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102728
(6S)-6-(3-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58361066

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102629) is (2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is CCc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3ccc(Cl)cc3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is ACJOQJGTZBPCMX-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H26ClNO4S/c1-3-19-6-8-20(9-7-19)25-17-16-24(27(30)31)26(21-10-12-22(28)13-11-21)29(25)34(32,33)23-14-4-18(2)5-15-23/h4-16,25-26H,3,17H2,1-2H3,(H,30,31)/t25-,26-/m0/s1.
What are the key properties of (2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 496.03 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).