4-chloro-N-(4-nitrophenyl)benzenesulfonamide

C12H9ClN2O4S — CID 3090008

IUPAC4-chloro-N-(4-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H9ClN2O4S/c13-9-1-7-12(8-2-9)20(18,19)14-10-3-5-11(6-4-10)15(16)17/h1-8,14H
InChIKeyANGSZTFGELRKAJ-UHFFFAOYSA-N
MW312.73 g/mol
LogP3.05
Rot. Bonds4

About 4-chloro-N-(4-nitrophenyl)benzenesulfonamide

4-chloro-N-(4-nitrophenyl)benzenesulfonamide (PubChem CID 3090008) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 4-chloro-N-(4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-nitrophenyl)benzenesulfonamide
PubChem CID3090008
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name4-chloro-N-(4-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H9ClN2O4S/c13-9-1-7-12(8-2-9)20(18,19)14-10-3-5-11(6-4-10)15(16)17/h1-8,14H
InChIKeyANGSZTFGELRKAJ-UHFFFAOYSA-N
XLogP3.05
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-Chloro-3-nitrobenzenesulfonamide
CID 7324
Ccg-4986
CID 5735538
2'-Chloro-4'-nitrobenzenesulfonanilide
CID 231836
N-(2-Chlorophenyl)benzenesulfonamide
CID 252039
4-Nitro-N-phenylbenzenesulfonamide
CID 313721
4'-Nitrobenzenesulfonanilide
CID 231837
Benzenesulfonamide, 4-chloro-N-methyl-3-nitro-
CID 67301
Benzenesulfonamide, 4-chloro-3-nitro-N-phenyl-
CID 67302
4-nitro-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 345312
N-(4-Chlorophenyl)benzenesulfonamide
CID 20865
Benzenesulfonamide, 4-chloro-N,N-dimethyl-3-nitro-
CID 67300
3-Nitrobenzenesulfonanilide
CID 120051

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-nitrophenyl)benzenesulfonamide (CID 3090008) is 4-chloro-N-(4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-nitrophenyl)benzenesulfonamide is O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-(4-nitrophenyl)benzenesulfonamide?
The InChIKey is ANGSZTFGELRKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c13-9-1-7-12(8-2-9)20(18,19)14-10-3-5-11(6-4-10)15(16)17/h1-8,14H.
What are the key properties of 4-chloro-N-(4-nitrophenyl)benzenesulfonamide?
4-chloro-N-(4-nitrophenyl)benzenesulfonamide has a molecular weight of 312.73 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 3090008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).