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

C15H23N3O2S — CID 43620180

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1N1CCC2CCCCC2C1
InChIInChI=1S/C15H23N3O2S/c16-14-9-13(21(17,19)20)5-6-15(14)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,16H2,(H2,17,19,20)
InChIKeyIUNYPPVQNGSKTJ-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.93
Rot. Bonds2

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

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide (PubChem CID 43620180) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide
PubChem CID43620180
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1N1CCC2CCCCC2C1
InChIInChI=1S/C15H23N3O2S/c16-14-9-13(21(17,19)20)5-6-15(14)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,16H2,(H2,17,19,20)
InChIKeyIUNYPPVQNGSKTJ-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloroaniline
CID 43620175
3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide
CID 103530617
4-amino-3-(3-hydroxypyrrolidin-1-yl)benzenesulfonamide
CID 82898726
3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 43581395
3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide
CID 62988486
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-aminobenzoic acid
CID 12784656
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-aminobenzenesulfonamide
CID 82900068
4-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzenesulfonamide
CID 82900385
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide
CID 9295119
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
CID 112623984
4-(3-cyclopentylpyrrolidin-1-yl)sulfonylaniline
CID 139013801

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide (CID 43620180) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1N1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide?
The InChIKey is IUNYPPVQNGSKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c16-14-9-13(21(17,19)20)5-6-15(14)18-8-7-11-3-1-2-4-12(11)10-18/h5-6,9,11-12H,1-4,7-8,10,16H2,(H2,17,19,20).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide is sourced from PubChem (CID 43620180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).