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

C25H22ClNO4S — CID 25102726

IUPAC(2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1[C@@H](c2ccccc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO4S/c1-17-7-5-6-10-23(17)32(30,31)27-22(18-11-13-20(26)14-12-18)16-15-21(25(28)29)24(27)19-8-3-2-4-9-19/h2-15,22,24H,16H2,1H3,(H,28,29)/t22-,24-/m0/s1
InChIKeyBMDFDYSYQAURQM-UPVQGACJSA-N
MW467.97 g/mol
LogP5.54
Rot. Bonds5

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

(2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102726) has the molecular formula C25H22ClNO4S and a molecular weight of 467.97 g/mol. Its IUPAC name is (2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102726
Molecular FormulaC25H22ClNO4S
Molecular Weight467.97 g/mol
Exact Mass467.10
IUPAC Name(2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1[C@@H](c2ccccc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO4S/c1-17-7-5-6-10-23(17)32(30,31)27-22(18-11-13-20(26)14-12-18)16-15-21(25(28)29)24(27)19-8-3-2-4-9-19/h2-15,22,24H,16H2,1H3,(H,28,29)/t22-,24-/m0/s1
InChIKeyBMDFDYSYQAURQM-UPVQGACJSA-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-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102726) is (2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccccc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is BMDFDYSYQAURQM-UPVQGACJSA-N. The full InChI is InChI=1S/C25H22ClNO4S/c1-17-7-5-6-10-23(17)32(30,31)27-22(18-11-13-20(26)14-12-18)16-15-21(25(28)29)24(27)19-8-3-2-4-9-19/h2-15,22,24H,16H2,1H3,(H,28,29)/t22-,24-/m0/s1.
What are the key properties of (2S,6S)-2-(4-chlorophenyl)-1-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-2-(4-chlorophenyl)-1-(2-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-(2-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).