1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea

C13H13N5O5S — CID 71273632

IUPAC1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea
SMILESNS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H13N5O5S/c14-24(22,23)17-10-6-4-9(5-7-10)15-13(19)16-11-2-1-3-12(8-11)18(20)21/h1-8,17H,(H2,14,22,23)(H2,15,16,19)
InChIKeyFKHJQNPTIBCNKB-UHFFFAOYSA-N
MW351.34 g/mol
LogP1.85
Rot. Bonds5

About 1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea

1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea (PubChem CID 71273632) has the molecular formula C13H13N5O5S and a molecular weight of 351.34 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea
PubChem CID71273632
Molecular FormulaC13H13N5O5S
Molecular Weight351.34 g/mol
Exact Mass351.06
IUPAC Name1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea
SMILESNS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H13N5O5S/c14-24(22,23)17-10-6-4-9(5-7-10)15-13(19)16-11-2-1-3-12(8-11)18(20)21/h1-8,17H,(H2,14,22,23)(H2,15,16,19)
InChIKeyFKHJQNPTIBCNKB-UHFFFAOYSA-N
XLogP1.85
TPSA156.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 51.85
H-Bond Donors ≤ 54
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-(sulfamoylamino)phenyl]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-(sulfamoylamino)phenyl]urea?
The IUPAC name of 1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea (CID 71273632) is 1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea is NS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea?
The InChIKey is FKHJQNPTIBCNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5S/c14-24(22,23)17-10-6-4-9(5-7-10)15-13(19)16-11-2-1-3-12(8-11)18(20)21/h1-8,17H,(H2,14,22,23)(H2,15,16,19).
What are the key properties of 1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea?
1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea has a molecular weight of 351.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[4-(sulfamoylamino)phenyl]urea is sourced from PubChem (CID 71273632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).