(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

C17H15FN2O4S — CID 7976380

IUPAC(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H15FN2O4S/c1-20(2)25(22,23)14-7-8-16(18)15(9-14)17(21)24-11-13-5-3-12(10-19)4-6-13/h3-9H,11H2,1-2H3
InChIKeyPZEXQAWQIZVWIU-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.30
Rot. Bonds5

About (4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976380) has the molecular formula C17H15FN2O4S and a molecular weight of 362.38 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976380
Molecular FormulaC17H15FN2O4S
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H15FN2O4S/c1-20(2)25(22,23)14-7-8-16(18)15(9-14)17(21)24-11-13-5-3-12(10-19)4-6-13/h3-9H,11H2,1-2H3
InChIKeyPZEXQAWQIZVWIU-UHFFFAOYSA-N
XLogP2.30
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976390
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976393
(4-cyanophenyl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 2502917
(4-methoxyphenyl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16578035
(4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530024
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122
(4-chlorophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125487
(5-acetyl-2-methoxyphenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976209
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976455
(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
CID 8648674
[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405
(4-bromophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 46663557

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of (4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976380) is (4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is CN(C)S(=O)(=O)c1ccc(F)c(C(=O)OCc2ccc(C#N)cc2)c1.
What is the InChIKey of (4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is PZEXQAWQIZVWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S/c1-20(2)25(22,23)14-7-8-16(18)15(9-14)17(21)24-11-13-5-3-12(10-19)4-6-13/h3-9H,11H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 362.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).