(2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate

C22H18N2O4S — CID 2652331

IUPAC(2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2ccccc2C#N)c1
InChIInChI=1S/C22H18N2O4S/c1-24(20-11-3-2-4-12-20)29(26,27)21-13-7-10-17(14-21)22(25)28-16-19-9-6-5-8-18(19)15-23/h2-14H,16H2,1H3
InChIKeyUWGBSCCNIRGAGW-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.74
Rot. Bonds6

About (2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate

(2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2652331) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2652331
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name(2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2ccccc2C#N)c1
InChIInChI=1S/C22H18N2O4S/c1-24(20-11-3-2-4-12-20)29(26,27)21-13-7-10-17(14-21)22(25)28-16-19-9-6-5-8-18(19)15-23/h2-14H,16H2,1H3
InChIKeyUWGBSCCNIRGAGW-UHFFFAOYSA-N
XLogP3.74
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471
2-chloroprop-2-enyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 27011553
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2407936
(2-methyl-1,3-thiazol-4-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577675
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
3-[methyl(phenyl)sulfamoyl]benzamide
CID 47102696
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577443
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2419733
(2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631211

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of (2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2652331) is (2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for (2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for (2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2ccccc2C#N)c1.
What is the InChIKey of (2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is UWGBSCCNIRGAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-24(20-11-3-2-4-12-20)29(26,27)21-13-7-10-17(14-21)22(25)28-16-19-9-6-5-8-18(19)15-23/h2-14H,16H2,1H3.
What are the key properties of (2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
(2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 406.46 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2652331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).