(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole

C20H24N2O2S — CID 71694756

IUPAC(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
SMILESCc1ccc2c(c1)[C@H]1CN(C)CCCC1N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-15-10-11-20-17(13-15)18-14-21(2)12-6-9-19(18)22(20)25(23,24)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18-19H,6,9,12,14H2,1-2H3/t18-,19?/m1/s1
InChIKeyHIMAKZRUBJKPGA-MRTLOADZSA-N
MW356.49 g/mol
LogP3.38
Rot. Bonds2

About (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole

(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole (PubChem CID 71694756) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
PubChem CID71694756
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
SMILESCc1ccc2c(c1)[C@H]1CN(C)CCCC1N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-15-10-11-20-17(13-15)18-14-21(2)12-6-9-19(18)22(20)25(23,24)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18-19H,6,9,12,14H2,1-2H3/t18-,19?/m1/s1
InChIKeyHIMAKZRUBJKPGA-MRTLOADZSA-N
XLogP3.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole with MolForge

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Related Compounds

2,8-dimethyl-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085
2,8-dimethyl-5-naphthalen-2-ylsulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 4790667
(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 124744114
2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 594036
2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 3916547
(4aR,9bR)-5-(2-methoxy-5-methylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 8777767
(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 58147095
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 23881315
(4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 25442954
1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone
CID 166212141
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide
CID 40988348

Frequently Asked Questions

What is the IUPAC name of (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole?
The IUPAC name of (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole (CID 71694756) is (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole.
What is the SMILES notation for (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole?
The canonical SMILES for (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole is Cc1ccc2c(c1)[C@H]1CN(C)CCCC1N2S(=O)(=O)c1ccccc1.
What is the InChIKey of (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole?
The InChIKey is HIMAKZRUBJKPGA-MRTLOADZSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-15-10-11-20-17(13-15)18-14-21(2)12-6-9-19(18)22(20)25(23,24)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18-19H,6,9,12,14H2,1-2H3/t18-,19?/m1/s1.
What are the key properties of (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole?
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole has a molecular weight of 356.49 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole is sourced from PubChem (CID 71694756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).