3-nitro-N-(4-sulfamoylphenyl)benzamide

C13H11N3O5S — CID 683957

IUPAC3-nitro-N-(4-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11N3O5S/c14-22(20,21)12-6-4-10(5-7-12)15-13(17)9-2-1-3-11(8-9)16(18)19/h1-8H,(H,15,17)(H2,14,20,21)
InChIKeyWKERFCQPKMSXCD-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.49
Rot. Bonds4

About 3-nitro-N-(4-sulfamoylphenyl)benzamide

3-nitro-N-(4-sulfamoylphenyl)benzamide (PubChem CID 683957) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-nitro-N-(4-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(4-sulfamoylphenyl)benzamide
PubChem CID683957
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name3-nitro-N-(4-sulfamoylphenyl)benzamide
SMILESNS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H11N3O5S/c14-22(20,21)12-6-4-10(5-7-12)15-13(17)9-2-1-3-11(8-9)16(18)19/h1-8H,(H,15,17)(H2,14,20,21)
InChIKeyWKERFCQPKMSXCD-UHFFFAOYSA-N
XLogP1.49
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-sulfamoylphenyl)benzamide?
The IUPAC name of 3-nitro-N-(4-sulfamoylphenyl)benzamide (CID 683957) is 3-nitro-N-(4-sulfamoylphenyl)benzamide.
What is the SMILES notation for 3-nitro-N-(4-sulfamoylphenyl)benzamide?
The canonical SMILES for 3-nitro-N-(4-sulfamoylphenyl)benzamide is NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-nitro-N-(4-sulfamoylphenyl)benzamide?
The InChIKey is WKERFCQPKMSXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c14-22(20,21)12-6-4-10(5-7-12)15-13(17)9-2-1-3-11(8-9)16(18)19/h1-8H,(H,15,17)(H2,14,20,21).
What are the key properties of 3-nitro-N-(4-sulfamoylphenyl)benzamide?
3-nitro-N-(4-sulfamoylphenyl)benzamide has a molecular weight of 321.31 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-sulfamoylphenyl)benzamide is sourced from PubChem (CID 683957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).