1-[(3aS,9bS)-9b-(benzenesulfonyl)-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

C27H27F7N2O5S2 — CID 122679208

IUPAC1-[(3aS,9bS)-9b-(benzenesulfonyl)-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
SMILESO=C(CN1CCS(=O)(=O)CC1)N1CC[C@]2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]12
InChIInChI=1S/C27H27F7N2O5S2/c28-25(26(29,30)31,27(32,33)34)19-7-8-21-18(16-19)6-9-22-24(21,43(40,41)20-4-2-1-3-5-20)10-11-36(22)23(37)17-35-12-14-42(38,39)15-13-35/h1-5,7-8,16,22H,6,9-15,17H2/t22-,24-/m0/s1
InChIKeyDOMKFIOVSXNRFY-UPVQGACJSA-N
MW656.64 g/mol
LogP3.92
Rot. Bonds5

About 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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

1-[(3aS,9bS)-9b-(benzenesulfonyl)-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 (PubChem CID 122679208) has the molecular formula C27H27F7N2O5S2 and a molecular weight of 656.64 g/mol. Its IUPAC name is 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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.

Molecular Properties

Compound Name1-[(3aS,9bS)-9b-(benzenesulfonyl)-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
PubChem CID122679208
Molecular FormulaC27H27F7N2O5S2
Molecular Weight656.64 g/mol
Exact Mass656.12
IUPAC Name1-[(3aS,9bS)-9b-(benzenesulfonyl)-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
SMILESO=C(CN1CCS(=O)(=O)CC1)N1CC[C@]2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]12
InChIInChI=1S/C27H27F7N2O5S2/c28-25(26(29,30)31,27(32,33)34)19-7-8-21-18(16-19)6-9-22-24(21,43(40,41)20-4-2-1-3-5-20)10-11-36(22)23(37)17-35-12-14-42(38,39)15-13-35/h1-5,7-8,16,22H,6,9-15,17H2/t22-,24-/m0/s1
InChIKeyDOMKFIOVSXNRFY-UPVQGACJSA-N
XLogP3.92
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.64
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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 with MolForge

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Related Compounds

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
[(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
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
6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 122678519
(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-1-methylpyrrolidin-2-one
CID 122678879
4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
CID 122678851
(2S)-1-[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]-2-oxoethyl]-5-oxopyrrolidine-2-carboxylic acid
CID 122678884
[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
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-pyrimidin-5-ylethanone
CID 122678845
4-[10b-(benzenesulfonyl)-8-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,4a,5,6-hexahydrobenzo[f]quinoline-4-carbonyl]cyclohexane-1-carboxylic acid
CID 122678875
[(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
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 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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?
The IUPAC name of 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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 122679208) is 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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.
What is the SMILES notation for 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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?
The canonical SMILES for 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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 is O=C(CN1CCS(=O)(=O)CC1)N1CC[C@]2(S(=O)(=O)c3ccccc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@H]12.
What is the InChIKey of 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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?
The InChIKey is DOMKFIOVSXNRFY-UPVQGACJSA-N. The full InChI is InChI=1S/C27H27F7N2O5S2/c28-25(26(29,30)31,27(32,33)34)19-7-8-21-18(16-19)6-9-22-24(21,43(40,41)20-4-2-1-3-5-20)10-11-36(22)23(37)17-35-12-14-42(38,39)15-13-35/h1-5,7-8,16,22H,6,9-15,17H2/t22-,24-/m0/s1.
What are the key properties of 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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?
1-[(3aS,9bS)-9b-(benzenesulfonyl)-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 has a molecular weight of 656.64 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,9bS)-9b-(benzenesulfonyl)-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 is sourced from PubChem (CID 122679208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).