2-[(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]-N-methylacetamide

C24H22F8N2O3S — CID 122679257

IUPAC2-[(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]-N-methylacetamide
SMILESCNC(=O)CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C24H22F8N2O3S/c1-33-20(35)13-34-11-10-21(38(36,37)17-6-4-16(25)5-7-17)18-8-3-15(12-14(18)2-9-19(21)34)22(26,23(27,28)29)24(30,31)32/h3-8,12,19H,2,9-11,13H2,1H3,(H,33,35)/t19-,21-/m1/s1
InChIKeyNOPYNBZXIYAOSY-TZIWHRDSSA-N
MW570.50 g/mol
LogP4.55
Rot. Bonds5

About 2-[(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]-N-methylacetamide

2-[(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]-N-methylacetamide (PubChem CID 122679257) has the molecular formula C24H22F8N2O3S and a molecular weight of 570.50 g/mol. Its IUPAC name is 2-[(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]-N-methylacetamide.

Molecular Properties

Compound Name2-[(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]-N-methylacetamide
PubChem CID122679257
Molecular FormulaC24H22F8N2O3S
Molecular Weight570.50 g/mol
Exact Mass570.12
IUPAC Name2-[(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]-N-methylacetamide
SMILESCNC(=O)CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C24H22F8N2O3S/c1-33-20(35)13-34-11-10-21(38(36,37)17-6-4-16(25)5-7-17)18-8-3-15(12-14(18)2-9-19(21)34)22(26,23(27,28)29)24(30,31)32/h3-8,12,19H,2,9-11,13H2,1H3,(H,33,35)/t19-,21-/m1/s1
InChIKeyNOPYNBZXIYAOSY-TZIWHRDSSA-N
XLogP4.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(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]-N-methylacetamide with MolForge

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Related Compounds

(3R,5S)-3-fluoro-5-[(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]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 155289164
US10273259, Example 11
CID 122678562
US10273259, Example 13
CID 122678748
US10273259, Example 220
CID 122678945
US10273259, Example 863
CID 122679209
US10435369, Example 185
CID 134491442
US10435369, Example 197
CID 134491519
US10273259, Example 230
CID 145995590
[(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]-[(2S,4S)-2-methyl-1,1-dioxothian-4-yl]methanone
CID 156018895
(3R,5S)-5-[(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]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one
CID 162646277
3-[(3R,5S)-5-[(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]-3-fluoro-2-oxopyrrolidin-1-yl]propanenitrile
CID 162651601
(5S)-5-[(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]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one
CID 162653398

Frequently Asked Questions

What is the IUPAC name of 2-[(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]-N-methylacetamide?
The IUPAC name of 2-[(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]-N-methylacetamide (CID 122679257) is 2-[(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]-N-methylacetamide.
What is the SMILES notation for 2-[(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]-N-methylacetamide?
The canonical SMILES for 2-[(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]-N-methylacetamide is CNC(=O)CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of 2-[(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]-N-methylacetamide?
The InChIKey is NOPYNBZXIYAOSY-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H22F8N2O3S/c1-33-20(35)13-34-11-10-21(38(36,37)17-6-4-16(25)5-7-17)18-8-3-15(12-14(18)2-9-19(21)34)22(26,23(27,28)29)24(30,31)32/h3-8,12,19H,2,9-11,13H2,1H3,(H,33,35)/t19-,21-/m1/s1.
What are the key properties of 2-[(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]-N-methylacetamide?
2-[(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]-N-methylacetamide has a molecular weight of 570.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-N-methylacetamide is sourced from PubChem (CID 122679257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).