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

C14H15N3O6S2 — CID 2952489

IUPAC3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H15N3O6S2/c15-24(20,21)13-6-4-11(5-7-13)8-9-16-25(22,23)14-3-1-2-12(10-14)17(18)19/h1-7,10,16H,8-9H2,(H2,15,20,21)
InChIKeyPXPKAMHNNMNVRE-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.76
Rot. Bonds7

About 3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide

3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (PubChem CID 2952489) has the molecular formula C14H15N3O6S2 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
PubChem CID2952489
Molecular FormulaC14H15N3O6S2
Molecular Weight385.42 g/mol
Exact Mass385.04
IUPAC Name3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H15N3O6S2/c15-24(20,21)13-6-4-11(5-7-13)8-9-16-25(22,23)14-3-1-2-12(10-14)17(18)19/h1-7,10,16H,8-9H2,(H2,15,20,21)
InChIKeyPXPKAMHNNMNVRE-UHFFFAOYSA-N
XLogP0.76
TPSA149.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-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

Related Compounds

3-bromo-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2551997
3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide
CID 110294516
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 16890287
4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294132
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 19590106
3-nitro-N-octylbenzenesulfonamide
CID 19681347
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 173212323

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide (CID 2952489) is 3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
The InChIKey is PXPKAMHNNMNVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S2/c15-24(20,21)13-6-4-11(5-7-13)8-9-16-25(22,23)14-3-1-2-12(10-14)17(18)19/h1-7,10,16H,8-9H2,(H2,15,20,21).
What are the key properties of 3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide?
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide has a molecular weight of 385.42 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 2952489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).