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

C27H26ClNO6S — CID 16656084

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

(2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 16656084) has the molecular formula C27H26ClNO6S and a molecular weight of 528.00 g/mol. Its IUPAC name is (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 16656084
• Molecular Formula: C27H26ClNO6S
• Molecular Weight: 528.00 g/mol
• Exact Mass: 527.12
• IUPAC Name: (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2C3=CC(=CC=C3)Cl)C(=O)O)C4=CC(=C(C=C4)OC)OC
• InChI: InChI=1S/C27H26ClNO6S/c1-17-7-10-21(11-8-17)36(32,33)29-23(18-9-14-24(34-2)25(16-18)35-3)13-12-22(27(30)31)26(29)19-5-4-6-20(28)15-19/h4-12,14-16,23,26H,13H2,1-3H3,(H,30,31)/t23-,26-/m0/s1
• InChIKey: CCSSGRGWKFHHSX-OZXSUGGESA-N
• XLogP: 5.20
• TPSA: 102.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: 896

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.00
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 16656084) is (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

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

The canonical SMILES for (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2C3=CC(=CC=C3)Cl)C(=O)O)C4=CC(=C(C=C4)OC)OC.

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

The InChIKey is CCSSGRGWKFHHSX-OZXSUGGESA-N. The full InChI is InChI=1S/C27H26ClNO6S/c1-17-7-10-21(11-8-17)36(32,33)29-23(18-9-14-24(34-2)25(16-18)35-3)13-12-22(27(30)31)26(29)19-5-4-6-20(28)15-19/h4-12,14-16,23,26H,13H2,1-3H3,(H,30,31)/t23-,26-/m0/s1.

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

(2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 528.00 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-6-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 16656084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).