2-(azepan-1-yl)-5-nitrobenzenesulfonamide

C12H17N3O4S — CID 14910326

IUPAC2-(azepan-1-yl)-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1
InChIInChI=1S/C12H17N3O4S/c13-20(18,19)12-9-10(15(16)17)5-6-11(12)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H2,13,18,19)
InChIKeyIJUILLWNDLIIPG-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.62
Rot. Bonds3

About 2-(azepan-1-yl)-5-nitrobenzenesulfonamide

2-(azepan-1-yl)-5-nitrobenzenesulfonamide (PubChem CID 14910326) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-nitrobenzenesulfonamide
PubChem CID14910326
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-(azepan-1-yl)-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1
InChIInChI=1S/C12H17N3O4S/c13-20(18,19)12-9-10(15(16)17)5-6-11(12)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H2,13,18,19)
InChIKeyIJUILLWNDLIIPG-UHFFFAOYSA-N
XLogP1.62
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(azepan-1-yl)-5-nitrobenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(azepan-1-yl)-5-nitrobenzenesulfonamide (CID 14910326) is 2-(azepan-1-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(azepan-1-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(azepan-1-yl)-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-5-nitrobenzenesulfonamide?
The InChIKey is IJUILLWNDLIIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c13-20(18,19)12-9-10(15(16)17)5-6-11(12)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H2,13,18,19).
What are the key properties of 2-(azepan-1-yl)-5-nitrobenzenesulfonamide?
2-(azepan-1-yl)-5-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 14910326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).