4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride

C13H9ClN2O5S — CID 13315406

IUPAC4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
SMILESO=C(Nc1ccc(S(=O)(=O)Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN2O5S/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)
InChIKeyCDUQCJWSDQFECG-UHFFFAOYSA-N
MW340.74 g/mol
LogP2.77
Rot. Bonds4

About 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride

4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride (PubChem CID 13315406) has the molecular formula C13H9ClN2O5S and a molecular weight of 340.74 g/mol. Its IUPAC name is 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
PubChem CID13315406
Molecular FormulaC13H9ClN2O5S
Molecular Weight340.74 g/mol
Exact Mass339.99
IUPAC Name4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
SMILESO=C(Nc1ccc(S(=O)(=O)Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H9ClN2O5S/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)
InChIKeyCDUQCJWSDQFECG-UHFFFAOYSA-N
XLogP2.77
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride 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

diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium
CID 2245261
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
N-(4-chloro-3-hydroxyphenyl)-3-nitrobenzamide
CID 64786524
N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzamide
CID 9093681
N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide
CID 114310201
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 2990730
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride?
The IUPAC name of 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride (CID 13315406) is 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride.
What is the SMILES notation for 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride?
The canonical SMILES for 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride is O=C(Nc1ccc(S(=O)(=O)Cl)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride?
The InChIKey is CDUQCJWSDQFECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5S/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).
What are the key properties of 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride?
4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride has a molecular weight of 340.74 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride is sourced from PubChem (CID 13315406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).