N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide

C14H11ClN2O5S — CID 4270377

IUPACN-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
SMILESCC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O5S/c1-9(18)11-4-2-3-5-13(11)16-23(21,22)10-6-7-12(15)14(8-10)17(19)20/h2-8,16H,1H3
InChIKeyQEWFTKSICFCOEQ-UHFFFAOYSA-N
MW354.77 g/mol
LogP3.25
Rot. Bonds5

About N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide

N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide (PubChem CID 4270377) has the molecular formula C14H11ClN2O5S and a molecular weight of 354.77 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
PubChem CID4270377
Molecular FormulaC14H11ClN2O5S
Molecular Weight354.77 g/mol
Exact Mass354.01
IUPAC NameN-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
SMILESCC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O5S/c1-9(18)11-4-2-3-5-13(11)16-23(21,22)10-6-7-12(15)14(8-10)17(19)20/h2-8,16H,1H3
InChIKeyQEWFTKSICFCOEQ-UHFFFAOYSA-N
XLogP3.25
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.25
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'}

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Related Compounds

4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
5-chloro-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-phenylbenzamide
CID 10183406
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 3768669
4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 75401780
4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide
CID 5212031
N-(2-acetylphenyl)-3-methylbenzenesulfonamide
CID 24694730
4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 108783441
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-2-methyl-3-nitrobenzamide
CID 26593187
N-(2-acetylphenyl)-6-chloropyridine-3-sulfonamide
CID 2683694
2-[(4-chloro-3-methylphenyl)sulfonylamino]benzoic acid
CID 962498
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
N-(2-acetylphenyl)-3-fluorobenzenesulfonamide
CID 2526444

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide (CID 4270377) is N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide is CC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide?
The InChIKey is QEWFTKSICFCOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5S/c1-9(18)11-4-2-3-5-13(11)16-23(21,22)10-6-7-12(15)14(8-10)17(19)20/h2-8,16H,1H3.
What are the key properties of N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide?
N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide has a molecular weight of 354.77 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4270377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).