5-nitroisoquinoline-8-sulfonamide

C9H7N3O4S — CID 103142769

IUPAC5-nitroisoquinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C9H7N3O4S/c10-17(15,16)9-2-1-8(12(13)14)6-3-4-11-5-7(6)9/h1-5H,(H2,10,15,16)
InChIKeyBRNIAEIMWKXEDQ-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.79
Rot. Bonds2

About 5-nitroisoquinoline-8-sulfonamide

5-nitroisoquinoline-8-sulfonamide (PubChem CID 103142769) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is 5-nitroisoquinoline-8-sulfonamide.

Molecular Properties

Compound Name5-nitroisoquinoline-8-sulfonamide
PubChem CID103142769
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC Name5-nitroisoquinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C9H7N3O4S/c10-17(15,16)9-2-1-8(12(13)14)6-3-4-11-5-7(6)9/h1-5H,(H2,10,15,16)
InChIKeyBRNIAEIMWKXEDQ-UHFFFAOYSA-N
XLogP0.79
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-nitroisoquinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-chloro-5-nitroisoquinoline
CID 53420876
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336
N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901
8-nitroisoquinoline-5-carbaldehyde
CID 165144248
1-(5-nitroisoquinolin-8-yl)ethanol
CID 167328366
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
2-(5-nitroisoquinolin-8-yl)acetonitrile
CID 103142991
8-imidazol-1-yl-5-nitroisoquinoline
CID 103143009
3,3-dimethyl-1-(8-nitroisoquinolin-5-yl)butan-2-amine
CID 63196644
2-[[(5-nitroisoquinolin-8-yl)amino]methylidene]propanedinitrile
CID 168544035
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403

Frequently Asked Questions

What is the IUPAC name of 5-nitroisoquinoline-8-sulfonamide?
The IUPAC name of 5-nitroisoquinoline-8-sulfonamide (CID 103142769) is 5-nitroisoquinoline-8-sulfonamide.
What is the SMILES notation for 5-nitroisoquinoline-8-sulfonamide?
The canonical SMILES for 5-nitroisoquinoline-8-sulfonamide is NS(=O)(=O)c1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of 5-nitroisoquinoline-8-sulfonamide?
The InChIKey is BRNIAEIMWKXEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c10-17(15,16)9-2-1-8(12(13)14)6-3-4-11-5-7(6)9/h1-5H,(H2,10,15,16).
What are the key properties of 5-nitroisoquinoline-8-sulfonamide?
5-nitroisoquinoline-8-sulfonamide has a molecular weight of 253.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitroisoquinoline-8-sulfonamide is sourced from PubChem (CID 103142769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).