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

C26H22ClNO6S — CID 16655922

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

(2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 16655922) has the molecular formula C26H22ClNO6S and a molecular weight of 511.98 g/mol. Its IUPAC name is (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• PubChem CID: 16655922
• Molecular Formula: C26H22ClNO6S
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.09
• IUPAC Name: (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C26H22ClNO6S/c1-16-5-8-20(9-6-16)35(31,32)28-22(17-7-12-23-24(14-17)34-15-33-23)11-10-21(26(29)30)25(28)18-3-2-4-19(27)13-18/h2-10,12-14,22,25H,11,15H2,1H3,(H,29,30)/t22-,25-/m0/s1
• InChIKey: YQXMAMIWGMPOKS-DHLKQENFSA-N
• XLogP: 5.27
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 16655922) is (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

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

The canonical SMILES for (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2ccc3c(c2)OCO3)cc1.

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

The InChIKey is YQXMAMIWGMPOKS-DHLKQENFSA-N. The full InChI is InChI=1S/C26H22ClNO6S/c1-16-5-8-20(9-6-16)35(31,32)28-22(17-7-12-23-24(14-17)34-15-33-23)11-10-21(26(29)30)25(28)18-3-2-4-19(27)13-18/h2-10,12-14,22,25H,11,15H2,1H3,(H,29,30)/t22-,25-/m0/s1.

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

(2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 511.98 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-2-(1,3-benzodioxol-5-yl)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 16655922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).