N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide

C15H14N2O5S — CID 2929512

IUPACN-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14N2O5S/c1-10-6-7-14(9-15(10)17(19)20)23(21,22)16-13-5-3-4-12(8-13)11(2)18/h3-9,16H,1-2H3
InChIKeyKYXICCPTAIQTCI-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.91
Rot. Bonds5

About N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide

N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 2929512) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID2929512
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC NameN-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14N2O5S/c1-10-6-7-14(9-15(10)17(19)20)23(21,22)16-13-5-3-4-12(8-13)11(2)18/h3-9,16H,1-2H3
InChIKeyKYXICCPTAIQTCI-UHFFFAOYSA-N
XLogP2.91
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.91
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

N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 33010320
N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 92676130
4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 26537691
3-(methanesulfonamido)-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265881
3,4-dimethyl-N-(4-methyl-3-nitrophenyl)benzenesulfonamide
CID 22775051
3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
CID 45407612
N-(3-acetylphenyl)-3,4-dichlorobenzenesulfonamide
CID 3702970
N-(4-methyl-3-nitrophenyl)-4-(phenylsulfamoyl)benzamide
CID 26576093
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2086829
2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 5035463
N-(3,4-difluorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 4876032
N-(4-fluoro-3-nitrophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 7939121

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide (CID 2929512) is N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide is CC(=O)c1cccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is KYXICCPTAIQTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-10-6-7-14(9-15(10)17(19)20)23(21,22)16-13-5-3-4-12(8-13)11(2)18/h3-9,16H,1-2H3.
What are the key properties of N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide?
N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 334.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2929512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).