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

C38H35ClN2O5S2 — CID 46904377

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

(2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 46904377) has the molecular formula C38H35ClN2O5S2 and a molecular weight of 699.29 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

• Compound Name: (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
• PubChem CID: 46904377
• Molecular Formula: C38H35ClN2O5S2
• Molecular Weight: 699.29 g/mol
• Exact Mass: 698.17
• IUPAC Name: (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-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](c4cccc5ccccc45)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C38H35ClN2O5S2/c1-25-10-18-30(19-11-25)47(43,44)40-24-34-36(22-35(40)28-14-16-29(39)17-15-28)41(48(45,46)31-20-12-26(2)13-21-31)37(23-38(34)42)33-9-5-7-27-6-3-4-8-32(27)33/h3-21,34-37H,22-24H2,1-2H3/t34-,35+,36+,37+/m1/s1
• InChIKey: ITKZXCOUTSJTBV-HQPLKVBUSA-N
• XLogP: 7.64
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.29
LogP ≤ 5	7.64
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)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?

The IUPAC name of (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 46904377) is (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-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)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?

The canonical SMILES for (2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-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](c4cccc5ccccc45)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2ccc(Cl)cc2)cc1.

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

The InChIKey is ITKZXCOUTSJTBV-HQPLKVBUSA-N. The full InChI is InChI=1S/C38H35ClN2O5S2/c1-25-10-18-30(19-11-25)47(43,44)40-24-34-36(22-35(40)28-14-16-29(39)17-15-28)41(48(45,46)31-20-12-26(2)13-21-31)37(23-38(34)42)33-9-5-7-27-6-3-4-8-32(27)33/h3-21,34-37H,22-24H2,1-2H3/t34-,35+,36+,37+/m1/s1.

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

(2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 699.29 g/mol, XLogP of 7.64, 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)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 46904377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).