3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide

C15H23N3O2S — CID 82900068

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide
SMILESNc1ccc(S(N)(=O)=O)cc1N1CCCC2CCCCC21
InChIInChI=1S/C15H23N3O2S/c16-13-8-7-12(21(17,19)20)10-15(13)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14H,1-6,9,16H2,(H2,17,19,20)
InChIKeyCNLOYLCONRZVIM-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.08
Rot. Bonds2

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide (PubChem CID 82900068) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide
PubChem CID82900068
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide
SMILESNc1ccc(S(N)(=O)=O)cc1N1CCCC2CCCCC21
InChIInChI=1S/C15H23N3O2S/c16-13-8-7-12(21(17,19)20)10-15(13)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14H,1-6,9,16H2,(H2,17,19,20)
InChIKeyCNLOYLCONRZVIM-UHFFFAOYSA-N
XLogP2.08
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzenesulfonamide
CID 82900385
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methylaniline
CID 82747611
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid
CID 82796122
4-amino-3-(3-hydroxypyrrolidin-1-yl)benzenesulfonamide
CID 82898726
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide
CID 43620180
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-2-chloroaniline
CID 115329759
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 115329975
4-amino-3-[3-(2-hydroxyethyl)piperidin-1-yl]benzenesulfonamide
CID 107226922
4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide
CID 82899494
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide
CID 115992914
4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide
CID 82902880
5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminobenzoic acid
CID 102727692

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide (CID 82900068) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide is Nc1ccc(S(N)(=O)=O)cc1N1CCCC2CCCCC21.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide?
The InChIKey is CNLOYLCONRZVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c16-13-8-7-12(21(17,19)20)10-15(13)18-9-3-5-11-4-1-2-6-14(11)18/h7-8,10-11,14H,1-6,9,16H2,(H2,17,19,20).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide is sourced from PubChem (CID 82900068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).