[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

C21H25N3O7S — CID 2546286

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)ccc1C
InChIInChI=1S/C21H25N3O7S/c1-5-23(6-2)32(29,30)19-11-16(9-7-15(19)4)21(26)31-13-20(25)22-17-10-8-14(3)18(12-17)24(27)28/h7-12H,5-6,13H2,1-4H3,(H,22,25)
InChIKeyXGHZGLJMOPRPQS-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.04
Rot. Bonds9

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 2546286) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID2546286
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)ccc1C
InChIInChI=1S/C21H25N3O7S/c1-5-23(6-2)32(29,30)19-11-16(9-7-15(19)4)21(26)31-13-20(25)22-17-10-8-14(3)18(12-17)24(27)28/h7-12H,5-6,13H2,1-4H3,(H,22,25)
InChIKeyXGHZGLJMOPRPQS-UHFFFAOYSA-N
XLogP3.04
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.04
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-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 2628663
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339623
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 5180290
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2508491
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945718
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
[2-(4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072245

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate (CID 2546286) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)ccc1C.
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is XGHZGLJMOPRPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-5-23(6-2)32(29,30)19-11-16(9-7-15(19)4)21(26)31-13-20(25)22-17-10-8-14(3)18(12-17)24(27)28/h7-12H,5-6,13H2,1-4H3,(H,22,25).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 463.51 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 2546286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).