[(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone

C27H25F9N2O4S2 — CID 139365452

IUPAC[(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone
SMILES[H]N=S1(=O)CCC(F)(C(=O)N2CC[C@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@H]23)CC1
InChIInChI=1S/C27H25F9N2O4S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-38(22(39)23(29)10-13-43(37,40)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/h2-7,15,21,37H,1,8-14H2/t21-,23?,24-,43?/m0/s1
InChIKeyORVYDQFLAAFUJK-RSYISMLQSA-N
MW676.62 g/mol
LogP5.88
Rot. Bonds4

About [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone

[(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone (PubChem CID 139365452) has the molecular formula C27H25F9N2O4S2 and a molecular weight of 676.62 g/mol. Its IUPAC name is [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone
PubChem CID139365452
Molecular FormulaC27H25F9N2O4S2
Molecular Weight676.62 g/mol
Exact Mass676.11
IUPAC Name[(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone
SMILES[H]N=S1(=O)CCC(F)(C(=O)N2CC[C@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@H]23)CC1
InChIInChI=1S/C27H25F9N2O4S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-38(22(39)23(29)10-13-43(37,40)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/h2-7,15,21,37H,1,8-14H2/t21-,23?,24-,43?/m0/s1
InChIKeyORVYDQFLAAFUJK-RSYISMLQSA-N
XLogP5.88
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone with MolForge

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Related Compounds

[(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-fluorooxan-4-yl)methanone
CID 122669095
[(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]-(1,1-dioxothian-4-yl)methanone
CID 122678562
tert-butyl (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]indole-3-carboxylate
CID 122669223
1-[(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]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 122678802
1-[(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]prop-2-yn-1-one
CID 122678520
1-[(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]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
1-[(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]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 122678920
[(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-hydroxycyclohexyl)methanone
CID 122678619
4-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzenesulfonamide
CID 139386960
[9b-(3,4-difluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxy-1,1-dioxothian-4-yl)methanone
CID 122679269
4-[(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]indole-3-carbonyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 122678615
2-[(3aS,9bS)-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]acetic acid
CID 138592494

Frequently Asked Questions

What is the IUPAC name of [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone?
The IUPAC name of [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone (CID 139365452) is [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone.
What is the SMILES notation for [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone?
The canonical SMILES for [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone is [H]N=S1(=O)CCC(F)(C(=O)N2CC[C@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@H]23)CC1.
What is the InChIKey of [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone?
The InChIKey is ORVYDQFLAAFUJK-RSYISMLQSA-N. The full InChI is InChI=1S/C27H25F9N2O4S2/c28-18-3-5-19(6-4-18)44(41,42)24-9-12-38(22(39)23(29)10-13-43(37,40)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/h2-7,15,21,37H,1,8-14H2/t21-,23?,24-,43?/m0/s1.
What are the key properties of [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone?
[(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone has a molecular weight of 676.62 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9bS)-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-imino-1-oxothian-4-yl)methanone is sourced from PubChem (CID 139365452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).