2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide

C15H17N3O7S2 — CID 71716868

IUPAC2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2CO)cc1
InChIInChI=1S/C15H17N3O7S2/c16-26(22,23)14-4-1-11(2-5-14)7-8-17-27(24,25)15-6-3-13(18(20)21)9-12(15)10-19/h1-6,9,17,19H,7-8,10H2,(H2,16,22,23)
InChIKeyXCDUUGYZODDUMD-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.26
Rot. Bonds8

About 2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide

2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (PubChem CID 71716868) has the molecular formula C15H17N3O7S2 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
PubChem CID71716868
Molecular FormulaC15H17N3O7S2
Molecular Weight415.45 g/mol
Exact Mass415.05
IUPAC Name2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2CO)cc1
InChIInChI=1S/C15H17N3O7S2/c16-26(22,23)14-4-1-11(2-5-14)7-8-17-27(24,25)15-6-3-13(18(20)21)9-12(15)10-19/h1-6,9,17,19H,7-8,10H2,(H2,16,22,23)
InChIKeyXCDUUGYZODDUMD-UHFFFAOYSA-N
XLogP0.26
TPSA169.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide 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-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (CID 71716868) is 2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2CO)cc1.
What is the InChIKey of 2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The InChIKey is XCDUUGYZODDUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7S2/c16-26(22,23)14-4-1-11(2-5-14)7-8-17-27(24,25)15-6-3-13(18(20)21)9-12(15)10-19/h1-6,9,17,19H,7-8,10H2,(H2,16,22,23).
What are the key properties of 2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide has a molecular weight of 415.45 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 71716868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).