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

C25H22FNO4S — CID 155556896

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

(2S,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155556896) has the molecular formula C25H22FNO4S and a molecular weight of 451.52 g/mol. Its IUPAC name is (2S,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 155556896
• Molecular Formula: C25H22FNO4S
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.13
• IUPAC Name: (2S,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: Cc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(F)c3)N2S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C25H22FNO4S/c1-17-10-12-18(13-11-17)23-15-14-22(25(28)29)24(19-6-5-7-20(26)16-19)27(23)32(30,31)21-8-3-2-4-9-21/h2-14,16,23-24H,15H2,1H3,(H,28,29)/t23-,24-/m0/s1
• InChIKey: YLAVJZNFCYLWCF-ZEQRLZLVSA-N
• XLogP: 5.02
• 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	451.52
LogP ≤ 5	5.02
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-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?

The IUPAC name of (2S,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155556896) is (2S,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

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

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

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

The InChIKey is YLAVJZNFCYLWCF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H22FNO4S/c1-17-10-12-18(13-11-17)23-15-14-22(25(28)29)24(19-6-5-7-20(26)16-19)27(23)32(30,31)21-8-3-2-4-9-21/h2-14,16,23-24H,15H2,1H3,(H,28,29)/t23-,24-/m0/s1.

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

(2S,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of 5.02, 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-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155556896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).