2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide

C15H17N3O2S — CID 115992229

IUPAC2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide
SMILESNc1c(N2CCc3ccccc3C2)cccc1S(N)(=O)=O
InChIInChI=1S/C15H17N3O2S/c16-15-13(6-3-7-14(15)21(17,19)20)18-9-8-11-4-1-2-5-12(11)10-18/h1-7H,8-10,16H2,(H2,17,19,20)
InChIKeyCPYXJVJXMBTXSR-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.48
Rot. Bonds2

About 2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide

2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide (PubChem CID 115992229) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide
PubChem CID115992229
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide
SMILESNc1c(N2CCc3ccccc3C2)cccc1S(N)(=O)=O
InChIInChI=1S/C15H17N3O2S/c16-15-13(6-3-7-14(15)21(17,19)20)18-9-8-11-4-1-2-5-12(11)10-18/h1-7H,8-10,16H2,(H2,17,19,20)
InChIKeyCPYXJVJXMBTXSR-UHFFFAOYSA-N
XLogP1.48
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.48
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-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide
CID 112674981
2-amino-3-(6-fluoro-2,3-dihydroindol-1-yl)benzenesulfonamide
CID 103494011
2-amino-3-(4-hydroxy-4-methylpiperidin-1-yl)benzenesulfonamide
CID 112675007
2-amino-3-[4-(dimethylamino)piperidin-1-yl]benzenesulfonamide
CID 115992384
2-amino-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenesulfonamide
CID 104957789
2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide
CID 112674926
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonylaniline
CID 53410190
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobenzenesulfonamide
CID 115992914
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluoroaniline
CID 62375892
2-(1,3-dihydroisoindol-2-yl)-6-fluoroaniline
CID 62205545

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide?
The IUPAC name of 2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide (CID 115992229) is 2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide is Nc1c(N2CCc3ccccc3C2)cccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide?
The InChIKey is CPYXJVJXMBTXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c16-15-13(6-3-7-14(15)21(17,19)20)18-9-8-11-4-1-2-5-12(11)10-18/h1-7H,8-10,16H2,(H2,17,19,20).
What are the key properties of 2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide?
2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide has a molecular weight of 303.39 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)benzenesulfonamide is sourced from PubChem (CID 115992229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).