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

C33H31BrN2O5S2 — CID 51359275

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

(2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 51359275) has the molecular formula C33H31BrN2O5S2 and a molecular weight of 679.66 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

• Compound Name: (2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
• PubChem CID: 51359275
• Molecular Formula: C33H31BrN2O5S2
• Molecular Weight: 679.66 g/mol
• Exact Mass: 678.09
• IUPAC Name: (2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-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](c4ccccc4)N(S(=O)(=O)c4ccc(Br)cc4)[C@H]3C[C@H]2c2ccccc2)cc1
• InChI: InChI=1S/C33H31BrN2O5S2/c1-23-12-16-27(17-13-23)42(38,39)35-22-29-32(20-30(35)24-8-4-2-5-9-24)36(43(40,41)28-18-14-26(34)15-19-28)31(21-33(29)37)25-10-6-3-7-11-25/h2-19,29-32H,20-22H2,1H3/t29-,30+,31+,32+/m1/s1
• InChIKey: UTNFBYOBOWHJBS-ZLESDFJESA-N
• XLogP: 6.28
• TPSA: 91.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.66
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 51359275) is (2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

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

The canonical SMILES for (2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-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](c4ccccc4)N(S(=O)(=O)c4ccc(Br)cc4)[C@H]3C[C@H]2c2ccccc2)cc1.

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

The InChIKey is UTNFBYOBOWHJBS-ZLESDFJESA-N. The full InChI is InChI=1S/C33H31BrN2O5S2/c1-23-12-16-27(17-13-23)42(38,39)35-22-29-32(20-30(35)24-8-4-2-5-9-24)36(43(40,41)28-18-14-26(34)15-19-28)31(21-33(29)37)25-10-6-3-7-11-25/h2-19,29-32H,20-22H2,1H3/t29-,30+,31+,32+/m1/s1.

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

(2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 679.66 g/mol, XLogP of 6.28, 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)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 51359275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).