[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C18H17N3O5S — CID 7666980

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C18H17N3O5S/c1-21(2)27(24,25)16-8-4-6-14(10-16)18(23)26-12-17(22)20-15-7-3-5-13(9-15)11-19/h3-10H,12H2,1-2H3,(H,20,22)
InChIKeyLOLHNNPTESVELO-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.60
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 7666980) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID7666980
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C18H17N3O5S/c1-21(2)27(24,25)16-8-4-6-14(10-16)18(23)26-12-17(22)20-15-7-3-5-13(9-15)11-19/h3-10H,12H2,1-2H3,(H,20,22)
InChIKeyLOLHNNPTESVELO-UHFFFAOYSA-N
XLogP1.60
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666755
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017786
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2337896
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960646
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate
CID 166207634
[2-(3-methoxyanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753749
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3502658

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 7666980) is [2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is LOLHNNPTESVELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-21(2)27(24,25)16-8-4-6-14(10-16)18(23)26-12-17(22)20-15-7-3-5-13(9-15)11-19/h3-10H,12H2,1-2H3,(H,20,22).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 387.42 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7666980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).