3-amino-N-isoquinolin-6-ylbenzenesulfonamide

C15H13N3O2S — CID 122455242

IUPAC3-amino-N-isoquinolin-6-ylbenzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C15H13N3O2S/c16-13-2-1-3-15(9-13)21(19,20)18-14-5-4-12-10-17-7-6-11(12)8-14/h1-10,18H,16H2
InChIKeyKRMYWGFHMJLZPT-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.62
Rot. Bonds3

About 3-amino-N-isoquinolin-6-ylbenzenesulfonamide

3-amino-N-isoquinolin-6-ylbenzenesulfonamide (PubChem CID 122455242) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-amino-N-isoquinolin-6-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-isoquinolin-6-ylbenzenesulfonamide
PubChem CID122455242
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-amino-N-isoquinolin-6-ylbenzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc3cnccc3c2)c1
InChIInChI=1S/C15H13N3O2S/c16-13-2-1-3-15(9-13)21(19,20)18-14-5-4-12-10-17-7-6-11(12)8-14/h1-10,18H,16H2
InChIKeyKRMYWGFHMJLZPT-UHFFFAOYSA-N
XLogP2.62
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-isoquinolin-6-ylbenzenesulfonamide?
The IUPAC name of 3-amino-N-isoquinolin-6-ylbenzenesulfonamide (CID 122455242) is 3-amino-N-isoquinolin-6-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-isoquinolin-6-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-isoquinolin-6-ylbenzenesulfonamide is Nc1cccc(S(=O)(=O)Nc2ccc3cnccc3c2)c1.
What is the InChIKey of 3-amino-N-isoquinolin-6-ylbenzenesulfonamide?
The InChIKey is KRMYWGFHMJLZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-13-2-1-3-15(9-13)21(19,20)18-14-5-4-12-10-17-7-6-11(12)8-14/h1-10,18H,16H2.
What are the key properties of 3-amino-N-isoquinolin-6-ylbenzenesulfonamide?
3-amino-N-isoquinolin-6-ylbenzenesulfonamide has a molecular weight of 299.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-isoquinolin-6-ylbenzenesulfonamide is sourced from PubChem (CID 122455242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).