[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate

C19H19N3O6S — CID 7716966

IUPAC[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C19H19N3O6S/c1-22(2)29(25,26)15-8-9-17(27-3)16(10-15)21-18(23)12-28-19(24)14-6-4-13(11-20)5-7-14/h4-10H,12H2,1-3H3,(H,21,23)
InChIKeyDDVJZBNZMPEGDS-UHFFFAOYSA-N
MW417.44 g/mol
LogP1.61
Rot. Bonds7

About [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate

[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate (PubChem CID 7716966) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate
PubChem CID7716966
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C19H19N3O6S/c1-22(2)29(25,26)15-8-9-17(27-3)16(10-15)21-18(23)12-28-19(24)14-6-4-13(11-20)5-7-14/h4-10H,12H2,1-3H3,(H,21,23)
InChIKeyDDVJZBNZMPEGDS-UHFFFAOYSA-N
XLogP1.61
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-ethylbenzoate
CID 7364669
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592675
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7670665
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2662041
3-cyano-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]benzamide
CID 7750655
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 4234348
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489147
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 4792679
2-(4-cyanophenoxy)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 7929166
2-(2-chloro-4-cyanophenoxy)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 55404926
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 41232959
(2S)-2-(4-cyanophenoxy)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 8838711

Frequently Asked Questions

What is the IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate (CID 7716966) is [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate is COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is DDVJZBNZMPEGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-22(2)29(25,26)15-8-9-17(27-3)16(10-15)21-18(23)12-28-19(24)14-6-4-13(11-20)5-7-14/h4-10H,12H2,1-3H3,(H,21,23).
What are the key properties of [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate?
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 417.44 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 7716966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).