[(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate

C42H37NO4S — CID 134945904

About [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate

[(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate (PubChem CID 134945904) has the molecular formula C42H37NO4S and a molecular weight of 651.83 g/mol. Its IUPAC name is [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate
• PubChem CID: 134945904
• Molecular Formula: C42H37NO4S
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.24
• IUPAC Name: [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate
• SMILES: Cc1ccc(S(=O)(=O)N2CC=CC3=C(c4ccccc4)c4c(C)cc(C)cc4[C@@]3(OC(=O)c3ccccc3)[C@@H]2Cc2ccccc2)cc1
• InChI: InChI=1S/C42H37NO4S/c1-29-21-23-35(24-22-29)48(45,46)43-25-13-20-36-40(33-16-9-5-10-17-33)39-31(3)26-30(2)27-37(39)42(36,38(43)28-32-14-7-4-8-15-32)47-41(44)34-18-11-6-12-19-34/h4-24,26-27,38H,25,28H2,1-3H3/t38-,42+/m0/s1
• InChIKey: SLGAFDPPMKOONZ-VZZHGAMSSA-N
• XLogP: 8.35
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate?

The IUPAC name of [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate (CID 134945904) is [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate.

What is the SMILES notation for [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate?

The canonical SMILES for [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate is Cc1ccc(S(=O)(=O)N2CC=CC3=C(c4ccccc4)c4c(C)cc(C)cc4[C@@]3(OC(=O)c3ccccc3)[C@@H]2Cc2ccccc2)cc1.

What is the InChIKey of [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate?

The InChIKey is SLGAFDPPMKOONZ-VZZHGAMSSA-N. The full InChI is InChI=1S/C42H37NO4S/c1-29-21-23-35(24-22-29)48(45,46)43-25-13-20-36-40(33-16-9-5-10-17-33)39-31(3)26-30(2)27-37(39)42(36,38(43)28-32-14-7-4-8-15-32)47-41(44)34-18-11-6-12-19-34/h4-24,26-27,38H,25,28H2,1-3H3/t38-,42+/m0/s1.

What are the key properties of [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate?

[(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate has a molecular weight of 651.83 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,10bR)-1-benzyl-7,9-dimethyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydroindeno[1,2-c]azepin-10b-yl] benzoate is sourced from PubChem (CID 134945904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).