cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

C11H11FN2O4S — CID 7976390

IUPACcyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCC#N)c1
InChIInChI=1S/C11H11FN2O4S/c1-14(2)19(16,17)8-3-4-10(12)9(7-8)11(15)18-6-5-13/h3-4,7H,6H2,1-2H3
InChIKeyADQQKOOGJUGPKU-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.76
Rot. Bonds4

About cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976390) has the molecular formula C11H11FN2O4S and a molecular weight of 286.28 g/mol. Its IUPAC name is cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Namecyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976390
Molecular FormulaC11H11FN2O4S
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC Namecyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCC#N)c1
InChIInChI=1S/C11H11FN2O4S/c1-14(2)19(16,17)8-3-4-10(12)9(7-8)11(15)18-6-5-13/h3-4,7H,6H2,1-2H3
InChIKeyADQQKOOGJUGPKU-UHFFFAOYSA-N
XLogP0.76
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976380
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976455
[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976213
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976449
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8569196
(2-morpholin-4-yl-2-oxoethyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976407
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976303
(5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976209

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976390) is cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is CN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCC#N)c1.
What is the InChIKey of cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is ADQQKOOGJUGPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4S/c1-14(2)19(16,17)8-3-4-10(12)9(7-8)11(15)18-6-5-13/h3-4,7H,6H2,1-2H3.
What are the key properties of cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 286.28 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).