[(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone

C32H31F4NO6S2 — CID 155307780

IUPAC[(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(OCc4c(F)cccc4C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C32H31F4NO6S2/c33-28-8-4-7-27(32(34,35)36)25(28)20-43-23-10-11-26-22(19-23)9-12-29-31(26,45(41,42)24-5-2-1-3-6-24)15-16-37(29)30(38)21-13-17-44(39,40)18-14-21/h1-8,10-11,19,21,29H,9,12-18,20H2/t29-,31-/m1/s1
InChIKeyZZYAEFZVQKUTEO-BVRKHOPBSA-N
MW665.73 g/mol
LogP5.46
Rot. Bonds6

About [(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone

[(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 155307780) has the molecular formula C32H31F4NO6S2 and a molecular weight of 665.73 g/mol. Its IUPAC name is [(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]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-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID155307780
Molecular FormulaC32H31F4NO6S2
Molecular Weight665.73 g/mol
Exact Mass665.15
IUPAC Name[(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(OCc4c(F)cccc4C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C32H31F4NO6S2/c33-28-8-4-7-27(32(34,35)36)25(28)20-43-23-10-11-26-22(19-23)9-12-29-31(26,45(41,42)24-5-2-1-3-6-24)15-16-37(29)30(38)21-13-17-44(39,40)18-14-21/h1-8,10-11,19,21,29H,9,12-18,20H2/t29-,31-/m1/s1
InChIKeyZZYAEFZVQKUTEO-BVRKHOPBSA-N
XLogP5.46
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.73
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]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-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone (CID 155307780) is [(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]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-fluoro-6-(trifluoromethyl)phenyl]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-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3ccc(OCc4c(F)cccc4C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is ZZYAEFZVQKUTEO-BVRKHOPBSA-N. The full InChI is InChI=1S/C32H31F4NO6S2/c33-28-8-4-7-27(32(34,35)36)25(28)20-43-23-10-11-26-22(19-23)9-12-29-31(26,45(41,42)24-5-2-1-3-6-24)15-16-37(29)30(38)21-13-17-44(39,40)18-14-21/h1-8,10-11,19,21,29H,9,12-18,20H2/t29-,31-/m1/s1.
What are the key properties of [(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone?
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 665.73 g/mol, XLogP of 5.46, 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-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 155307780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).