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

C25H22ClNO4S — CID 25102614

IUPAC(2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClNO4S/c1-17-7-13-21(14-8-17)32(30,31)27-23(18-9-11-20(26)12-10-18)16-15-22(25(28)29)24(27)19-5-3-2-4-6-19/h2-15,23-24H,16H2,1H3,(H,28,29)/t23-,24-/m0/s1
InChIKeyCQNXINIGWQPRMD-ZEQRLZLVSA-N
MW467.97 g/mol
LogP5.54
Rot. Bonds5

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

(2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102614) has the molecular formula C25H22ClNO4S and a molecular weight of 467.97 g/mol. Its IUPAC name is (2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102614
Molecular FormulaC25H22ClNO4S
Molecular Weight467.97 g/mol
Exact Mass467.10
IUPAC Name(2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H22ClNO4S/c1-17-7-13-21(14-8-17)32(30,31)27-23(18-9-11-20(26)12-10-18)16-15-22(25(28)29)24(27)19-5-3-2-4-6-19/h2-15,23-24H,16H2,1H3,(H,28,29)/t23-,24-/m0/s1
InChIKeyCQNXINIGWQPRMD-ZEQRLZLVSA-N
XLogP5.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102614) is (2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is CQNXINIGWQPRMD-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H22ClNO4S/c1-17-7-13-21(14-8-17)32(30,31)27-23(18-9-11-20(26)12-10-18)16-15-22(25(28)29)24(27)19-5-3-2-4-6-19/h2-15,23-24H,16H2,1H3,(H,28,29)/t23-,24-/m0/s1.
What are the key properties of (2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 467.97 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).