[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone

C27H24F9NO5S2 — CID 122669282

IUPAC[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone
SMILESO=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C27H24F9NO5S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-37(22(38)23(29)10-13-43(39,40)14-11-23)21(24)8-1-16-15-17(2-7-20(16)24)25(30,26(31,32)33)27(34,35)36/h2-7,15,21H,1,8-14H2/t21-,24-/m1/s1
InChIKeyLLGWTSRFQCMJHP-ZJSXRUAMSA-N
MW677.61 g/mol
LogP5.25
Rot. Bonds4

About [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone

[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone (PubChem CID 122669282) has the molecular formula C27H24F9NO5S2 and a molecular weight of 677.61 g/mol. Its IUPAC name is [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone
PubChem CID122669282
Molecular FormulaC27H24F9NO5S2
Molecular Weight677.61 g/mol
Exact Mass677.10
IUPAC Name[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone
SMILESO=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(F)CCS(=O)(=O)CC1
InChIInChI=1S/C27H24F9NO5S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-37(22(38)23(29)10-13-43(39,40)14-11-23)21(24)8-1-16-15-17(2-7-20(16)24)25(30,26(31,32)33)27(34,35)36/h2-7,15,21H,1,8-14H2/t21-,24-/m1/s1
InChIKeyLLGWTSRFQCMJHP-ZJSXRUAMSA-N
XLogP5.25
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone with MolForge

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Related Compounds

Bms-986251
CID 132123624
trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122669106
US10273259, Example 69
CID 122669265
(R)-(4-fluoro-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(3-((4-fluorophenyl)sulfonyl)-3-(4-(perfluoropropan-2-yl)phenyl)pyrrolidin-1-yl)methanone
CID 118208184
(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217911
US10273259, Example 845
CID 122669054
US10273259, Example 66
CID 122669103
(1S,4s)-4-fluoro-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic acid and (1S,4s)-1-fluoro-4-((3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)-7-(perfluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic acid
CID 122669173
US10273259, Example 11
CID 122678562
US10273259, Example 12
CID 122678563
US10273259, Example 13
CID 122678748
US10273259, Example 68
CID 122678779

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone?
The IUPAC name of [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone (CID 122669282) is [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone is O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(F)CCS(=O)(=O)CC1.
What is the InChIKey of [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone?
The InChIKey is LLGWTSRFQCMJHP-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H24F9NO5S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-37(22(38)23(29)10-13-43(39,40)14-11-23)21(24)8-1-16-15-17(2-7-20(16)24)25(30,26(31,32)33)27(34,35)36/h2-7,15,21H,1,8-14H2/t21-,24-/m1/s1.
What are the key properties of [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone?
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone has a molecular weight of 677.61 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-fluoro-1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 122669282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).