[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate

C25H24ClN3O7S — CID 3914061

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C25H24ClN3O7S/c1-4-28(18-8-6-5-7-9-18)37(34,35)19-10-11-21(26)20(14-19)25(31)36-15-24(30)27-22-12-16(2)17(3)13-23(22)29(32)33/h5-14H,4,15H2,1-3H3,(H,27,30)
InChIKeyOIJBSFILMCENAR-UHFFFAOYSA-N
MW546.00 g/mol
LogP4.88
Rot. Bonds9

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate (PubChem CID 3914061) has the molecular formula C25H24ClN3O7S and a molecular weight of 546.00 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
PubChem CID3914061
Molecular FormulaC25H24ClN3O7S
Molecular Weight546.00 g/mol
Exact Mass545.10
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C25H24ClN3O7S/c1-4-28(18-8-6-5-7-9-18)37(34,35)19-10-11-21(26)20(14-19)25(31)36-15-24(30)27-22-12-16(2)17(3)13-23(22)29(32)33/h5-14H,4,15H2,1-3H3,(H,27,30)
InChIKeyOIJBSFILMCENAR-UHFFFAOYSA-N
XLogP4.88
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.00
LogP ≤ 54.88
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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate
CID 4615774
[2-(2-methylpropanoylamino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
CID 2472808
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603297
[2-[2-chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575734
ethyl N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]carbamate
CID 3647141
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916269
4-chloro-N-ethyl-3-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]-N-phenylbenzenesulfonamide
CID 2594382
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840
[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 40895172
ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529645

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate (CID 3914061) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate?
The InChIKey is OIJBSFILMCENAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O7S/c1-4-28(18-8-6-5-7-9-18)37(34,35)19-10-11-21(26)20(14-19)25(31)36-15-24(30)27-22-12-16(2)17(3)13-23(22)29(32)33/h5-14H,4,15H2,1-3H3,(H,27,30).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate has a molecular weight of 546.00 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 3914061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).