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

C109H115ClN6O15S6 — CID 159274386

About (2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-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)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 159274386) has the molecular formula C109H115ClN6O15S6 and a molecular weight of 1977.00 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-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)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
• PubChem CID: 159274386
• Molecular Formula: C109H115ClN6O15S6
• Molecular Weight: 1977.00 g/mol
• Exact Mass: 1974.64
• IUPAC Name: (2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
• SMILES: CCc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H](c2ccc(C)cc2)N3S(=O)(=O)c2ccc(C)cc2)cc1.CCc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H](c2cccc(C)c2)N3S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(Cl)cc2)C(=O)C[C@@H](c2cccc(C)c2)N3S(=O)(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/2C37H40N2O5S2.C35H35ClN2O5S2/c1-5-28-12-16-29(17-13-28)34-22-36-33(24-38(34)45(41,42)31-18-8-26(3)9-19-31)37(40)23-35(30-14-6-25(2)7-15-30)39(36)46(43,44)32-20-10-27(4)11-21-32;1-5-28-13-15-29(16-14-28)34-22-36-33(24-38(34)45(41,42)31-17-9-25(2)10-18-31)37(40)23-35(30-8-6-7-27(4)21-30)39(36)46(43,44)32-19-11-26(3)12-20-32;1-23-7-11-26(12-8-23)32-20-34-31(22-37(32)44(40,41)29-17-13-28(36)14-18-29)35(39)21-33(27-6-4-5-25(3)19-27)38(34)45(42,43)30-15-9-24(2)10-16-30/h2*6-21,33-36H,5,22-24H2,1-4H3;4-19,31-34H,20-22H2,1-3H3/t2*33-,34+,35+,36+;31-,32+,33+,34+/m111/s1
• InChIKey: KYCQXTLNISBVAT-VGBATJICSA-N
• XLogP: 20.19
• TPSA: 275.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1977.00
LogP ≤ 5	20.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-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)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 159274386) is (2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-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)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-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)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is CCc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H](c2ccc(C)cc2)N3S(=O)(=O)c2ccc(C)cc2)cc1.CCc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H](c2cccc(C)c2)N3S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(Cl)cc2)C(=O)C[C@@H](c2cccc(C)c2)N3S(=O)(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of (2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-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 KYCQXTLNISBVAT-VGBATJICSA-N. The full InChI is InChI=1S/2C37H40N2O5S2.C35H35ClN2O5S2/c1-5-28-12-16-29(17-13-28)34-22-36-33(24-38(34)45(41,42)31-18-8-26(3)9-19-31)37(40)23-35(30-14-6-25(2)7-15-30)39(36)46(43,44)32-20-10-27(4)11-21-32;1-5-28-13-15-29(16-14-28)34-22-36-33(24-38(34)45(41,42)31-17-9-25(2)10-18-31)37(40)23-35(30-8-6-7-27(4)21-30)39(36)46(43,44)32-19-11-26(3)12-20-32;1-23-7-11-26(12-8-23)32-20-34-31(22-37(32)44(40,41)29-17-13-28(36)14-18-29)35(39)21-33(27-6-4-5-25(3)19-27)38(34)45(42,43)30-15-9-24(2)10-16-30/h2*6-21,33-36H,5,22-24H2,1-4H3;4-19,31-34H,20-22H2,1-3H3/t2*33-,34+,35+,36+;31-,32+,33+,34+/m111/s1.

What are the key properties of (2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-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)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-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 1977.00 g/mol, XLogP of 20.19, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-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-ethylphenyl)-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 159274386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).