[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

C18H19N3O7S — CID 2564235

IUPAC[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O7S/c1-12-15(5-4-6-16(12)21(24)25)18(23)28-11-17(22)19-13-7-9-14(10-8-13)29(26,27)20(2)3/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyHZDFKOHIBABHGB-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.95
Rot. Bonds7

About [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2564235) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2564235
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O7S/c1-12-15(5-4-6-16(12)21(24)25)18(23)28-11-17(22)19-13-7-9-14(10-8-13)29(26,27)20(2)3/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyHZDFKOHIBABHGB-UHFFFAOYSA-N
XLogP1.95
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.95
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-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514566
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515162
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 2619648
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
N-[4-(dimethylsulfamoyl)phenyl]-2-methoxyacetamide
CID 9494871
[2-(2-methylpropylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564337
[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42901144
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
[2-oxo-2-(4-phenylanilino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602433
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564448

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2564235) is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is HZDFKOHIBABHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-12-15(5-4-6-16(12)21(24)25)18(23)28-11-17(22)19-13-7-9-14(10-8-13)29(26,27)20(2)3/h4-10H,11H2,1-3H3,(H,19,22).
What are the key properties of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 421.43 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).