N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide

C15H14N2O5S — CID 11537316

IUPACN-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCC(=O)c1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O5S/c1-11(18)12-3-5-13(6-4-12)16(2)23(21,22)15-9-7-14(8-10-15)17(19)20/h3-10H,1-2H3
InChIKeyBJGDXKVAYGPHOX-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.62
Rot. Bonds5

About N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide

N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 11537316) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
PubChem CID11537316
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC NameN-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCC(=O)c1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O5S/c1-11(18)12-3-5-13(6-4-12)16(2)23(21,22)15-9-7-14(8-10-15)17(19)20/h3-10H,1-2H3
InChIKeyBJGDXKVAYGPHOX-UHFFFAOYSA-N
XLogP2.62
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
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

ethane;1-(4-nitrophenyl)ethanone
CID 172597016
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
N-(4-ethoxyphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99705183
2-amino-N-methyl-N-(4-nitrophenyl)pyrimidine-5-sulfonamide
CID 62142843
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
4-[benzenesulfonyl(methyl)amino]-N-(3-nitrophenyl)benzamide
CID 1320507
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
CID 138964828
N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99695445
N-(4-acetylphenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2597397
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
N-[4-(dimethylsulfamoyl)phenyl]-4-nitrobenzamide
CID 2672860

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide (CID 11537316) is N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide is CC(=O)c1ccc(N(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is BJGDXKVAYGPHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-11(18)12-3-5-13(6-4-12)16(2)23(21,22)15-9-7-14(8-10-15)17(19)20/h3-10H,1-2H3.
What are the key properties of N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide?
N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 334.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 11537316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).