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

C35H35ClN2O5S2 — CID 46904375

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

(2S,4aR,7S,8aS)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 46904375) has the molecular formula C35H35ClN2O5S2 and a molecular weight of 663.26 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

• Compound Name: (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
• PubChem CID: 46904375
• Molecular Formula: C35H35ClN2O5S2
• Molecular Weight: 663.26 g/mol
• Exact Mass: 662.17
• IUPAC Name: (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
• SMILES: Cc1ccc([C@@H]2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(Cl)cc4)C[C@@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C35H35ClN2O5S2/c1-23-4-10-27(11-5-23)33-21-35(39)31-22-37(44(40,41)29-16-6-24(2)7-17-29)32(26-12-14-28(36)15-13-26)20-34(31)38(33)45(42,43)30-18-8-25(3)9-19-30/h4-19,31-34H,20-22H2,1-3H3/t31-,32+,33+,34+/m1/s1
• InChIKey: YMAONNMWORKFLX-WNQXLSPZSA-N
• XLogP: 6.79
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.26
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 46904375) is (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

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

The canonical SMILES for (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is Cc1ccc([C@@H]2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(Cl)cc4)C[C@@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1.

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

The InChIKey is YMAONNMWORKFLX-WNQXLSPZSA-N. The full InChI is InChI=1S/C35H35ClN2O5S2/c1-23-4-10-27(11-5-23)33-21-35(39)31-22-37(44(40,41)29-16-6-24(2)7-17-29)32(26-12-14-28(36)15-13-26)20-34(31)38(33)45(42,43)30-18-8-25(3)9-19-30/h4-19,31-34H,20-22H2,1-3H3/t31-,32+,33+,34+/m1/s1.

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

(2S,4aR,7S,8aS)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 663.26 g/mol, XLogP of 6.79, 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)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 46904375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).