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

C26H24ClNO5S — CID 16656524

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

(2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 16656524) has the molecular formula C26H24ClNO5S and a molecular weight of 498.00 g/mol. Its IUPAC name is (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 16656524
• Molecular Formula: C26H24ClNO5S
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.11
• IUPAC Name: (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C26H24ClNO5S/c1-17-9-11-22(12-10-17)34(31,32)28-24(18-5-4-8-21(16-18)33-2)14-13-23(26(29)30)25(28)19-6-3-7-20(27)15-19/h3-13,15-16,24-25H,14H2,1-2H3,(H,29,30)/t24-,25-/m0/s1
• InChIKey: XUFRSJCUIQNCLF-DQEYMECFSA-N
• XLogP: 5.55
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The IUPAC name of (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 16656524) is (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

What is the SMILES notation for (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The canonical SMILES for (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccc(C)cc2)c1.

What is the InChIKey of (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The InChIKey is XUFRSJCUIQNCLF-DQEYMECFSA-N. The full InChI is InChI=1S/C26H24ClNO5S/c1-17-9-11-22(12-10-17)34(31,32)28-24(18-5-4-8-21(16-18)33-2)14-13-23(26(29)30)25(28)19-6-3-7-20(27)15-19/h3-13,15-16,24-25H,14H2,1-2H3,(H,29,30)/t24-,25-/m0/s1.

What are the key properties of (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?

(2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 498.00 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-6-(3-chlorophenyl)-2-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 16656524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).