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

C27H27NO5S — CID 155552494

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

(2S,6S)-2-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155552494) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is (2S,6S)-2-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6S)-2-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 155552494
• Molecular Formula: C27H27NO5S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.16
• IUPAC Name: (2S,6S)-2-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: COc1cccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(C)c3)N2S(=O)(=O)c2ccc(C)cc2)c1
• InChI: InChI=1S/C27H27NO5S/c1-18-10-12-23(13-11-18)34(31,32)28-25(20-7-5-9-22(17-20)33-3)15-14-24(27(29)30)26(28)21-8-4-6-19(2)16-21/h4-14,16-17,25-26H,15H2,1-3H3,(H,29,30)/t25-,26-/m0/s1
• InChIKey: PJVSXJWIPFFRGZ-UIOOFZCWSA-N
• XLogP: 5.20
• 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	477.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S,6S)-2-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155552494) is (2S,6S)-2-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

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

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

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

The InChIKey is PJVSXJWIPFFRGZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-18-10-12-23(13-11-18)34(31,32)28-25(20-7-5-9-22(17-20)33-3)15-14-24(27(29)30)26(28)21-8-4-6-19(2)16-21/h4-14,16-17,25-26H,15H2,1-3H3,(H,29,30)/t25-,26-/m0/s1.

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

(2S,6S)-2-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 477.58 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-2-(3-methoxyphenyl)-6-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155552494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).