[(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide

C20H24N2O2S — CID 10132948

IUPAC[(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide
SMILESC[N+]1(C)c2ccc(S(=O)(=O)c3ccccc3)cc2C2C[C@@H]([NH-])CCC21
InChIInChI=1S/C20H24N2O2S/c1-22(2)19-10-8-14(21)12-17(19)18-13-16(9-11-20(18)22)25(23,24)15-6-4-3-5-7-15/h3-7,9,11,13-14,17,19,21H,8,10,12H2,1-2H3/t14-,17?,19?/m0/s1
InChIKeyZAINTASNIHHDPR-STJZUHDESA-N
MW356.49 g/mol
LogP4.16
Rot. Bonds2

About [(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide

[(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide (PubChem CID 10132948) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is [(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide.

Molecular Properties

Compound Name[(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide
PubChem CID10132948
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name[(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide
SMILESC[N+]1(C)c2ccc(S(=O)(=O)c3ccccc3)cc2C2C[C@@H]([NH-])CCC21
InChIInChI=1S/C20H24N2O2S/c1-22(2)19-10-8-14(21)12-17(19)18-13-16(9-11-20(18)22)25(23,24)15-6-4-3-5-7-15/h3-7,9,11,13-14,17,19,21H,8,10,12H2,1-2H3/t14-,17?,19?/m0/s1
InChIKeyZAINTASNIHHDPR-STJZUHDESA-N
XLogP4.16
TPSA57.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
CID 11544229
(1R)-6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 59850114
7-(benzenesulfonyl)-4-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 19774233
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
N'-[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-N-methylethane-1,2-diamine
CID 11523041
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
8-(benzenesulfonyl)-1-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-3-one
CID 140973128
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
benzenesulfonylbenzene;ethane;methanol
CID 123145310
2-[4-(benzenesulfonyl)phenyl]-3-methyloxirane
CID 22677241
6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59021826
6-(benzenesulfonyl)-1-(3-methylbutyl)-1,2,3,4-tetrahydronaphthalene
CID 162148460

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide?
The IUPAC name of [(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide (CID 10132948) is [(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide.
What is the SMILES notation for [(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide?
The canonical SMILES for [(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide is C[N+]1(C)c2ccc(S(=O)(=O)c3ccccc3)cc2C2C[C@@H]([NH-])CCC21.
What is the InChIKey of [(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide?
The InChIKey is ZAINTASNIHHDPR-STJZUHDESA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-22(2)19-10-8-14(21)12-17(19)18-13-16(9-11-20(18)22)25(23,24)15-6-4-3-5-7-15/h3-7,9,11,13-14,17,19,21H,8,10,12H2,1-2H3/t14-,17?,19?/m0/s1.
What are the key properties of [(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide?
[(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide has a molecular weight of 356.49 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-(benzenesulfonyl)-9,9-dimethyl-1,2,3,4,4a,9a-hexahydrocarbazol-9-ium-3-yl]azanide is sourced from PubChem (CID 10132948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).