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

C26H24FNO4S — CID 16655835

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

(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 16655835) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 16655835
• Molecular Formula: C26H24FNO4S
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.14
• IUPAC Name: (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C26H24FNO4S/c1-17-6-10-19(11-7-17)24-15-14-23(26(29)30)25(20-4-3-5-21(27)16-20)28(24)33(31,32)22-12-8-18(2)9-13-22/h3-14,16,24-25H,15H2,1-2H3,(H,29,30)/t24-,25-/m0/s1
• InChIKey: YCOXYKDTFNOQLO-DQEYMECFSA-N
• XLogP: 5.33
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 16655835) is (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

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

The canonical SMILES for (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-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)c2ccc(C)cc2)cc1.

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

The InChIKey is YCOXYKDTFNOQLO-DQEYMECFSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-17-6-10-19(11-7-17)24-15-14-23(26(29)30)25(20-4-3-5-21(27)16-20)28(24)33(31,32)22-12-8-18(2)9-13-22/h3-14,16,24-25H,15H2,1-2H3,(H,29,30)/t24-,25-/m0/s1.

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

(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 16655835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).