3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide

C22H28N3O3S+ — CID 2332096

IUPAC3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-15-8-9-20-18(12-15)19-14-24(4)11-10-21(19)25(20)22(26)16-6-5-7-17(13-16)29(27,28)23(2)3/h5-9,12-13,19,21H,10-11,14H2,1-4H3/p+1/t19-,21-/m1/s1
InChIKeyZOPZNBBJXXJODP-TZIWHRDSSA-O
MW414.55 g/mol
LogP1.28
Rot. Bonds3

About 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide

3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2332096) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID2332096
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-15-8-9-20-18(12-15)19-14-24(4)11-10-21(19)25(20)22(26)16-6-5-7-17(13-16)29(27,28)23(2)3/h5-9,12-13,19,21H,10-11,14H2,1-4H3/p+1/t19-,21-/m1/s1
InChIKeyZOPZNBBJXXJODP-TZIWHRDSSA-O
XLogP1.28
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 4069356
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
CID 11914129
[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone
CID 11913504
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone
CID 6596221
(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928250
(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2317311
(4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928310
(4aS,9bR)-5-(2,6-dichlorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928302
2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 4693847
(4aS,9bR)-5-(2,4-dimethylphenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928292
(4aS,9bR)-2,8-dimethyl-N-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 11860583
(4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 6569303

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 2332096) is 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide is Cc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ZOPZNBBJXXJODP-TZIWHRDSSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-15-8-9-20-18(12-15)19-14-24(4)11-10-21(19)25(20)22(26)16-6-5-7-17(13-16)29(27,28)23(2)3/h5-9,12-13,19,21H,10-11,14H2,1-4H3/p+1/t19-,21-/m1/s1.
What are the key properties of 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide?
3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 414.55 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2332096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).