[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

C20H23N3O7S — CID 2505674

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C20H23N3O7S/c1-4-22(5-2)31(28,29)16-9-6-8-15(12-16)20(25)30-13-19(24)21-17-10-7-11-18(14(17)3)23(26)27/h6-12H,4-5,13H2,1-3H3,(H,21,24)
InChIKeyXSEQYIDPQLSZHI-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.73
Rot. Bonds9

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

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2505674) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID2505674
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C20H23N3O7S/c1-4-22(5-2)31(28,29)16-9-6-8-15(12-16)20(25)30-13-19(24)21-17-10-7-11-18(14(17)3)23(26)27/h6-12H,4-5,13H2,1-3H3,(H,21,24)
InChIKeyXSEQYIDPQLSZHI-UHFFFAOYSA-N
XLogP2.73
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.73
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-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749168
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305819
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 7044367
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7483419
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2-methyl-3-nitrophenyl)acetamide
CID 1250133
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2556896
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42001667
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2689622
3-[methoxy(methyl)sulfamoyl]-N-(2-methyl-3-nitrophenyl)benzamide
CID 9270787

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (CID 2505674) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is XSEQYIDPQLSZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-4-22(5-2)31(28,29)16-9-6-8-15(12-16)20(25)30-13-19(24)21-17-10-7-11-18(14(17)3)23(26)27/h6-12H,4-5,13H2,1-3H3,(H,21,24).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 449.49 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2505674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).