[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate

C21H25N3O8S — CID 4615774

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O8S/c1-5-23(6-2)33(30,31)15-7-8-19(25)16(11-15)21(27)32-12-20(26)22-17-9-13(3)14(4)10-18(17)24(28)29/h7-11,25H,5-6,12H2,1-4H3,(H,22,26)
InChIKeyVRIOZICBQSUNJY-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.74
Rot. Bonds9

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate (PubChem CID 4615774) has the molecular formula C21H25N3O8S and a molecular weight of 479.51 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate
PubChem CID4615774
Molecular FormulaC21H25N3O8S
Molecular Weight479.51 g/mol
Exact Mass479.14
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O8S/c1-5-23(6-2)33(30,31)15-7-8-19(25)16(11-15)21(27)32-12-20(26)22-17-9-13(3)14(4)10-18(17)24(28)29/h7-11,25H,5-6,12H2,1-4H3,(H,22,26)
InChIKeyVRIOZICBQSUNJY-UHFFFAOYSA-N
XLogP2.74
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
CID 3914061
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484569
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8647917
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505674
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916269
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505840
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557753
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603297
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631379
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methylbenzoate
CID 7971596

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate (CID 4615774) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate is CCN(CC)S(=O)(=O)c1ccc(O)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] 5-(diethylsulfamoyl)-2-hydroxybenzoate?
The InChIKey is VRIOZICBQSUNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O8S/c1-5-23(6-2)33(30,31)15-7-8-19(25)16(11-15)21(27)32-12-20(26)22-17-9-13(3)14(4)10-18(17)24(28)29/h7-11,25H,5-6,12H2,1-4H3,(H,22,26).
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate has a molecular weight of 479.51 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-hydroxybenzoate is sourced from PubChem (CID 4615774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).