(2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

C34H33ClN2O5S2 — CID 51359283

About (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

(2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 51359283) has the molecular formula C34H33ClN2O5S2 and a molecular weight of 649.23 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

• Compound Name: (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
• PubChem CID: 51359283
• Molecular Formula: C34H33ClN2O5S2
• Molecular Weight: 649.23 g/mol
• Exact Mass: 648.15
• IUPAC Name: (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccc(Cl)cc4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2ccccc2)cc1
• InChI: InChI=1S/C34H33ClN2O5S2/c1-23-8-16-28(17-9-23)43(39,40)36-22-30-33(20-31(36)25-6-4-3-5-7-25)37(44(41,42)29-18-10-24(2)11-19-29)32(21-34(30)38)26-12-14-27(35)15-13-26/h3-19,30-33H,20-22H2,1-2H3/t30-,31+,32+,33+/m1/s1
• InChIKey: OXCZHNINFWNOTF-GJBCSVNNSA-N
• XLogP: 6.48
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.23
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?

The IUPAC name of (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 51359283) is (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

What is the SMILES notation for (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?

The canonical SMILES for (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccc(Cl)cc4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2ccccc2)cc1.

What is the InChIKey of (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?

The InChIKey is OXCZHNINFWNOTF-GJBCSVNNSA-N. The full InChI is InChI=1S/C34H33ClN2O5S2/c1-23-8-16-28(17-9-23)43(39,40)36-22-30-33(20-31(36)25-6-4-3-5-7-25)37(44(41,42)29-18-10-24(2)11-19-29)32(21-34(30)38)26-12-14-27(35)15-13-26/h3-19,30-33H,20-22H2,1-2H3/t30-,31+,32+,33+/m1/s1.

What are the key properties of (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?

(2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 649.23 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 51359283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).