1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone

C31H31Cl2FN2O6S2 — CID 169054119

IUPAC1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-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)c3ccc(F)cc3)c3ccc(OCc4c(Cl)cccc4Cl)cc3CC[C@@H]12
InChIInChI=1S/C31H31Cl2FN2O6S2/c32-27-2-1-3-28(33)25(27)20-42-23-7-10-26-21(18-23)4-11-29-31(26,44(40,41)24-8-5-22(34)6-9-24)12-13-36(29)30(37)19-35-14-16-43(38,39)17-15-35/h1-3,5-10,18,29H,4,11-17,19-20H2/t29-,31-/m1/s1
InChIKeyLXIJWTIPYAHCBG-BVRKHOPBSA-N
MW681.63 g/mol
LogP4.66
Rot. Bonds7

About 1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone

1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 169054119) has the molecular formula C31H31Cl2FN2O6S2 and a molecular weight of 681.63 g/mol. Its IUPAC name is 1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-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-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
PubChem CID169054119
Molecular FormulaC31H31Cl2FN2O6S2
Molecular Weight681.63 g/mol
Exact Mass680.10
IUPAC Name1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-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)c3ccc(F)cc3)c3ccc(OCc4c(Cl)cccc4Cl)cc3CC[C@@H]12
InChIInChI=1S/C31H31Cl2FN2O6S2/c32-27-2-1-3-28(33)25(27)20-42-23-7-10-26-21(18-23)4-11-29-31(26,44(40,41)24-8-5-22(34)6-9-24)12-13-36(29)30(37)19-35-14-16-43(38,39)17-15-35/h1-3,5-10,18,29H,4,11-17,19-20H2/t29-,31-/m1/s1
InChIKeyLXIJWTIPYAHCBG-BVRKHOPBSA-N
XLogP4.66
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.63
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-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

[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 155307790
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-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
CID 155308482
(5S)-5-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-chloro-6-fluorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]pyrrolidin-2-one
CID 155307950
4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]piperidine-1-carboxamide
CID 169054091
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
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-methylpiperidin-4-yl)methanone
CID 155307793
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 169054136
1-[6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 155287515
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 155288123
N-[6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2,6-dichlorophenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptan-2-yl]acetamide
CID 155287855
[(3aR,9bR)-9b-(benzenesulfonyl)-7-[(2-methylphenyl)methoxy]-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1,1-dioxothian-4-yl)methanone
CID 155307829

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-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-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone (CID 169054119) is 1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-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-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-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-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-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)c3ccc(F)cc3)c3ccc(OCc4c(Cl)cccc4Cl)cc3CC[C@@H]12.
What is the InChIKey of 1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is LXIJWTIPYAHCBG-BVRKHOPBSA-N. The full InChI is InChI=1S/C31H31Cl2FN2O6S2/c32-27-2-1-3-28(33)25(27)20-42-23-7-10-26-21(18-23)4-11-29-31(26,44(40,41)24-8-5-22(34)6-9-24)12-13-36(29)30(37)19-35-14-16-43(38,39)17-15-35/h1-3,5-10,18,29H,4,11-17,19-20H2/t29-,31-/m1/s1.
What are the key properties of 1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-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 681.63 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,9bR)-7-[(2,6-dichlorophenyl)methoxy]-9b-(4-fluorophenyl)sulfonyl-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 169054119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).