1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea

C13H12N4O5S — CID 50909907

IUPAC1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
InChIKeyMTGVDZIMBQRGPD-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.89
Rot. Bonds4

About 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea

1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea (PubChem CID 50909907) has the molecular formula C13H12N4O5S and a molecular weight of 336.33 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea
PubChem CID50909907
Molecular FormulaC13H12N4O5S
Molecular Weight336.33 g/mol
Exact Mass336.05
IUPAC Name1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
InChIKeyMTGVDZIMBQRGPD-UHFFFAOYSA-N
XLogP1.89
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.89
H-Bond Donors ≤ 53
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 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea 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 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea (CID 50909907) is 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea?
The InChIKey is MTGVDZIMBQRGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5S/c14-23(21,22)12-6-4-9(5-7-12)15-13(18)16-10-2-1-3-11(8-10)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18).
What are the key properties of 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea?
1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea has a molecular weight of 336.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 50909907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).