(5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole

C40H47FN4O4S2 — CID 160622643

IUPAC(5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
SMILESCCN1CC[C@H]2Nc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3[C@@H]2CC1.CCN1CC[C@H]2Nc3ccc(S(=O)(=O)c4ccccc4)cc3[C@@H]2CC1
InChIInChI=1S/C20H23FN2O2S.C20H24N2O2S/c1-2-23-11-9-17-18-13-16(7-8-19(18)22-20(17)10-12-23)26(24,25)15-5-3-14(21)4-6-15;1-2-22-12-10-17-18-14-16(8-9-19(18)21-20(17)11-13-22)25(23,24)15-6-4-3-5-7-15/h3-8,13,17,20,22H,2,9-12H2,1H3;3-9,14,17,20-21H,2,10-13H2,1H3/t2*17-,20+/m00/s1
InChIKeyRGWZNRVQKOMNPE-GNOQVZRJSA-N
MW730.97 g/mol
LogP7.16
Rot. Bonds6

About (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole

(5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole (PubChem CID 160622643) has the molecular formula C40H47FN4O4S2 and a molecular weight of 730.97 g/mol. Its IUPAC name is (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name(5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
PubChem CID160622643
Molecular FormulaC40H47FN4O4S2
Molecular Weight730.97 g/mol
Exact Mass730.30
IUPAC Name(5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
SMILESCCN1CC[C@H]2Nc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3[C@@H]2CC1.CCN1CC[C@H]2Nc3ccc(S(=O)(=O)c4ccccc4)cc3[C@@H]2CC1
InChIInChI=1S/C20H23FN2O2S.C20H24N2O2S/c1-2-23-11-9-17-18-13-16(7-8-19(18)22-20(17)10-12-23)26(24,25)15-5-3-14(21)4-6-15;1-2-22-12-10-17-18-14-16(8-9-19(18)21-20(17)11-13-22)25(23,24)15-6-4-3-5-7-15/h3-8,13,17,20,22H,2,9-12H2,1H3;3-9,14,17,20-21H,2,10-13H2,1H3/t2*17-,20+/m00/s1
InChIKeyRGWZNRVQKOMNPE-GNOQVZRJSA-N
XLogP7.16
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.97
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole with MolForge

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Related Compounds

(5aS,10bR)-9-(3-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aS,10bR)-9-(4-methoxyphenyl)sulfonyl-3-methyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole
CID 158260992
(5aR,10bR)-9-(3-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methylphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 158178543
(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 90669760
(5aR,10bR)-9-(3-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bR)-9-(4-methoxyphenyl)sulfonyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 159041465
(5aS,10bR)-9-(benzenesulfonyl)-1,5-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aS,10bR)-9-(benzenesulfonyl)-2,4-dimethyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 162082155
3-(benzenesulfonyl)-4-(4-ethylpiperazin-1-yl)-6-fluoroquinoline
CID 20882619
(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-4-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole;(5aR,10bS)-9-(3-fluorophenyl)sulfonyl-5-methyl-1,2,3,4,5,5a,6,10b-octahydroazepino[4,5-b]indole
CID 158220538
5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol
CID 74379712
(3S,4R)-3-(benzenesulfonylmethyl)-4-(4-fluorophenyl)-1-pentylpiperidine
CID 70364796
1-[2-[4-(benzenesulfonyl)phenyl]propan-2-yl]-4-fluorobenzene
CID 54306016
1-ethyl-4-(3-fluoro-5-methylsulfonylphenyl)piperidine
CID 11572784
1-ethyl-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperazine
CID 95724807

Frequently Asked Questions

What is the IUPAC name of (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The IUPAC name of (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole (CID 160622643) is (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole is CCN1CC[C@H]2Nc3ccc(S(=O)(=O)c4ccc(F)cc4)cc3[C@@H]2CC1.CCN1CC[C@H]2Nc3ccc(S(=O)(=O)c4ccccc4)cc3[C@@H]2CC1.
What is the InChIKey of (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
The InChIKey is RGWZNRVQKOMNPE-GNOQVZRJSA-N. The full InChI is InChI=1S/C20H23FN2O2S.C20H24N2O2S/c1-2-23-11-9-17-18-13-16(7-8-19(18)22-20(17)10-12-23)26(24,25)15-5-3-14(21)4-6-15;1-2-22-12-10-17-18-14-16(8-9-19(18)21-20(17)11-13-22)25(23,24)15-6-4-3-5-7-15/h3-8,13,17,20,22H,2,9-12H2,1H3;3-9,14,17,20-21H,2,10-13H2,1H3/t2*17-,20+/m00/s1.
What are the key properties of (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole?
(5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole has a molecular weight of 730.97 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,10bS)-9-(benzenesulfonyl)-3-ethyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole;(5aR,10bS)-3-ethyl-9-(4-fluorophenyl)sulfonyl-2,4,5,5a,6,10b-hexahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 160622643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).