N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide

C24H24N4O7S — CID 24981484

IUPACN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C24H24N4O7S/c1-16-4-13-21(14-22(16)28(31)32)36(33,34)26-19-7-5-17(6-8-19)24(30)27(2)15-23(29)25-18-9-11-20(35-3)12-10-18/h4-14,26H,15H2,1-3H3,(H,25,29)
InChIKeyVSJZNZOEOBAGQX-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.42
Rot. Bonds9

About N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 24981484) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
PubChem CID24981484
Molecular FormulaC24H24N4O7S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C24H24N4O7S/c1-16-4-13-21(14-22(16)28(31)32)36(33,34)26-19-7-5-17(6-8-19)24(30)27(2)15-23(29)25-18-9-11-20(35-3)12-10-18/h4-14,26H,15H2,1-3H3,(H,25,29)
InChIKeyVSJZNZOEOBAGQX-UHFFFAOYSA-N
XLogP3.42
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-benzoyl-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 9869819
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 2106114
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2340937
N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]-4-nitrobenzamide
CID 24993215
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(3-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
CID 155515893
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
CID 155535330
(2S)-N-(4-methoxyphenyl)-N-methyl-2-[[2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetyl]amino]-3-phenylpropanamide
CID 155560913
N-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-4-nitrobenzamide
CID 771988
N-(4-{[(4-methoxyphenyl)amino]sulfonyl}phenyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 1304193
N-(2-methoxybenzyl)-4-{methyl[(4-methylphenyl)sulfonyl]amino}benzamide
CID 1305730
4-(4-benzylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 2098693
N-[2-(4-methoxyphenyl)ethyl]-4-{methyl[(4-methylphenyl)sulfonyl]amino}benzamide
CID 2198187

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide (CID 24981484) is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide is COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is VSJZNZOEOBAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-16-4-13-21(14-22(16)28(31)32)36(33,34)26-19-7-5-17(6-8-19)24(30)27(2)15-23(29)25-18-9-11-20(35-3)12-10-18/h4-14,26H,15H2,1-3H3,(H,25,29).
What are the key properties of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide?
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 512.54 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 24981484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).