N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide

C21H19N3O6S — CID 22583230

IUPACN-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C21H19N3O6S/c1-13-4-5-16(6-11-19-21(24(26)27)14(2)22-30-19)12-20(13)31(28,29)23-18-9-7-17(8-10-18)15(3)25/h4-12,23H,1-3H3/b11-6+
InChIKeyTWMCUMQVBSSVON-IZZDOVSWSA-N
MW441.47 g/mol
LogP4.37
Rot. Bonds7

About N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide

N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide (PubChem CID 22583230) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide
PubChem CID22583230
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC NameN-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C21H19N3O6S/c1-13-4-5-16(6-11-19-21(24(26)27)14(2)22-30-19)12-20(13)31(28,29)23-18-9-7-17(8-10-18)15(3)25/h4-12,23H,1-3H3/b11-6+
InChIKeyTWMCUMQVBSSVON-IZZDOVSWSA-N
XLogP4.37
TPSA132.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide 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

ethyl 4-[[2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenyl]sulfonylamino]benzoate
CID 22583244
5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]-N-(4-methylphenyl)thiophene-2-sulfonamide
CID 22583246
N-[5-[(Z)-2-[3-[(3,4-dimethoxyphenyl)sulfamoyl]-4-methylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 46394004
N-(3-methoxyphenyl)-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]thiophene-2-sulfonamide
CID 22583251
2-ethoxy-4-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenol
CID 137071066
N-[5-[(Z)-2-[3-[(2,5-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 46394110
N-[5-[(Z)-2-[3-[(2,5-diethoxyphenyl)sulfamoyl]-4-methylphenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
CID 46394062
5-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 6179683
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673
N-(4-acetylphenyl)-2-bromo-4-methylbenzenesulfonamide
CID 35506281
N-[5-[(Z)-2-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]cyclopropanecarboxamide
CID 46394632
N-(4-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2796540

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide?
The IUPAC name of N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide (CID 22583230) is N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide?
The canonical SMILES for N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2cc(/C=C/c3onc(C)c3[N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide?
The InChIKey is TWMCUMQVBSSVON-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-13-4-5-16(6-11-19-21(24(26)27)14(2)22-30-19)12-20(13)31(28,29)23-18-9-7-17(8-10-18)15(3)25/h4-12,23H,1-3H3/b11-6+.
What are the key properties of N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide?
N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide has a molecular weight of 441.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-methyl-5-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]benzenesulfonamide is sourced from PubChem (CID 22583230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).