[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone

C32H35NO6S2 — CID 155307829

About [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone

[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 155307829) has the molecular formula C32H35NO6S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
• PubChem CID: 155307829
• Molecular Formula: C32H35NO6S2
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.19
• IUPAC Name: [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
• SMILES: Cc1ccccc1COc1ccc2c(c1)CC[C@H]1N(C(=O)C3CCS(=O)(=O)CC3)CC[C@@]21S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C32H35NO6S2/c1-23-7-5-6-8-26(23)22-39-27-12-13-29-25(21-27)11-14-30-32(29,41(37,38)28-9-3-2-4-10-28)17-18-33(30)31(34)24-15-19-40(35,36)20-16-24/h2-10,12-13,21,24,30H,11,14-20,22H2,1H3/t30-,32-/m1/s1
• InChIKey: GMRKYTRZNJAAEL-XLJNKUFUSA-N
• XLogP: 4.62
• TPSA: 97.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?

The IUPAC name of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone (CID 155307829) is [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone.

What is the SMILES notation for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?

The canonical SMILES for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone is Cc1ccccc1COc1ccc2c(c1)CC[C@H]1N(C(=O)C3CCS(=O)(=O)CC3)CC[C@@]21S(=O)(=O)c1ccccc1.

What is the InChIKey of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?

The InChIKey is GMRKYTRZNJAAEL-XLJNKUFUSA-N. The full InChI is InChI=1S/C32H35NO6S2/c1-23-7-5-6-8-26(23)22-39-27-12-13-29-25(21-27)11-14-30-32(29,41(37,38)28-9-3-2-4-10-28)17-18-33(30)31(34)24-15-19-40(35,36)20-16-24/h2-10,12-13,21,24,30H,11,14-20,22H2,1H3/t30-,32-/m1/s1.

What are the key properties of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?

[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 593.77 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 155307829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).