(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate

C17H16N2O4S — CID 7960623

IUPAC(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H16N2O4S/c1-19(2)24(21,22)16-8-4-7-15(10-16)17(20)23-12-14-6-3-5-13(9-14)11-18/h3-10H,12H2,1-2H3
InChIKeyLDCZNGMLGLXOPY-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.17
Rot. Bonds5

About (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate

(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate (PubChem CID 7960623) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
PubChem CID7960623
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H16N2O4S/c1-19(2)24(21,22)16-8-4-7-15(10-16)17(20)23-12-14-6-3-5-13(9-14)11-18/h3-10H,12H2,1-2H3
InChIKeyLDCZNGMLGLXOPY-UHFFFAOYSA-N
XLogP2.17
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate 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

[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666755
(3-cyanophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 42985548
(5-methyl-1,2-oxazol-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 8865947
(2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2652331
(4-cyanophenyl)methyl 3-(dimethylamino)benzoate
CID 2673278
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate (CID 7960623) is (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCc2cccc(C#N)c2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate?
The InChIKey is LDCZNGMLGLXOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-19(2)24(21,22)16-8-4-7-15(10-16)17(20)23-12-14-6-3-5-13(9-14)11-18/h3-10H,12H2,1-2H3.
What are the key properties of (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate?
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate has a molecular weight of 344.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7960623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).