methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate

C17H16N2O4S — CID 49189851

IUPACmethyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1S(=O)(=O)N(C)c1cccc(C#N)c1
InChIInChI=1S/C17H16N2O4S/c1-12-6-4-9-15(16(12)17(20)23-3)24(21,22)19(2)14-8-5-7-13(10-14)11-18/h4-10H,1-3H3
InChIKeyGVJZELUZAFZCLB-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate

methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate (PubChem CID 49189851) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate
PubChem CID49189851
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemethyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1S(=O)(=O)N(C)c1cccc(C#N)c1
InChIInChI=1S/C17H16N2O4S/c1-12-6-4-9-15(16(12)17(20)23-3)24(21,22)19(2)14-8-5-7-13(10-14)11-18/h4-10H,1-3H3
InChIKeyGVJZELUZAFZCLB-UHFFFAOYSA-N
XLogP2.48
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-cyanophenyl)sulfamoyl]-6-methylbenzoate
CID 49186745
N-(3-cyanophenyl)-N-methyl-2-(methylamino)benzenesulfonamide
CID 62969702
methyl 2-methyl-6-methylsulfonylbenzoate
CID 174534028
1-cyano-3-[methyl(methylsulfamoyl)amino]benzene
CID 114807862
methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
CID 62980861
2-amino-N-(3-cyanophenyl)-5-fluoro-N-methylbenzenesulfonamide
CID 62982457
N-(3-cyanophenyl)-N,2-dimethyl-1H-imidazole-5-sulfonamide
CID 63000402
methyl 2-(3-cyano-N-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424373
2-cyano-N-(3-methoxyphenyl)-N-methylbenzenesulfonamide
CID 62004336
methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate
CID 82776313
N-(3-cyanophenyl)-2-hydrazinyl-N-methylpyridine-4-sulfonamide
CID 62982874
3-cyano-N-(4-cyanophenyl)-N-methylbenzenesulfonamide
CID 62982247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate?
The IUPAC name of methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate (CID 49189851) is methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate?
The canonical SMILES for methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate is COC(=O)c1c(C)cccc1S(=O)(=O)N(C)c1cccc(C#N)c1.
What is the InChIKey of methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate?
The InChIKey is GVJZELUZAFZCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-12-6-4-9-15(16(12)17(20)23-3)24(21,22)19(2)14-8-5-7-13(10-14)11-18/h4-10H,1-3H3.
What are the key properties of methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate?
methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate has a molecular weight of 344.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyanophenyl)-methylsulfamoyl]-6-methylbenzoate is sourced from PubChem (CID 49189851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).