[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

C23H21N3O7S — CID 42001667

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C23H21N3O7S/c1-16-8-6-13-20(26(29)30)22(16)24-21(27)15-33-23(28)17-9-7-12-19(14-17)34(31,32)25(2)18-10-4-3-5-11-18/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyDVUUWUFQVOMWFJ-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.52
Rot. Bonds8

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 42001667) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID42001667
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C23H21N3O7S/c1-16-8-6-13-20(26(29)30)22(16)24-21(27)15-33-23(28)17-9-7-12-19(14-17)34(31,32)25(2)18-10-4-3-5-11-18/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyDVUUWUFQVOMWFJ-UHFFFAOYSA-N
XLogP3.52
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.52
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'}

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Related Compounds

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577813
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598983
[2-(2-methoxyanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2348338
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2342525
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 24981815
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505674
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
CID 18777850
[2-(2,6-diethylanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 4802880
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577443
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 42001667) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is DVUUWUFQVOMWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-16-8-6-13-20(26(29)30)22(16)24-21(27)15-33-23(28)17-9-7-12-19(14-17)34(31,32)25(2)18-10-4-3-5-11-18/h3-14H,15H2,1-2H3,(H,24,27).
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 483.50 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42001667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).