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

C26H25NO4S — CID 155515257

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

(2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155515257) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 155515257
• Molecular Formula: C26H25NO4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.15
• IUPAC Name: (2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(C)c3)N2S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C26H25NO4S/c1-18-11-13-20(14-12-18)24-16-15-23(26(28)29)25(21-8-6-7-19(2)17-21)27(24)32(30,31)22-9-4-3-5-10-22/h3-15,17,24-25H,16H2,1-2H3,(H,28,29)/t24-,25-/m0/s1
• InChIKey: GRDJXXZVPLSQGC-DQEYMECFSA-N
• XLogP: 5.19
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155515257) is (2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

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

The canonical SMILES for (2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(C)c3)N2S(=O)(=O)c2ccccc2)cc1.

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

The InChIKey is GRDJXXZVPLSQGC-DQEYMECFSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-18-11-13-20(14-12-18)24-16-15-23(26(28)29)25(21-8-6-7-19(2)17-21)27(24)32(30,31)22-9-4-3-5-10-22/h3-15,17,24-25H,16H2,1-2H3,(H,28,29)/t24-,25-/m0/s1.

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

(2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 447.56 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-1-(benzenesulfonyl)-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155515257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).