methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate

C17H16N2O4S — CID 95971299

IUPACmethyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)ccc1C
InChIInChI=1S/C17H16N2O4S/c1-12-3-8-15(11-16(12)17(20)23-2)24(21,22)19-14-6-4-13(5-7-14)9-10-18/h3-8,11,19H,9H2,1-2H3
InChIKeyKOZSZPWBOSSARA-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.65
Rot. Bonds5

About methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate

methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate (PubChem CID 95971299) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
PubChem CID95971299
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemethyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)ccc1C
InChIInChI=1S/C17H16N2O4S/c1-12-3-8-15(11-16(12)17(20)23-2)24(21,22)19-14-6-4-13(5-7-14)9-10-18/h3-8,11,19H,9H2,1-2H3
InChIKeyKOZSZPWBOSSARA-UHFFFAOYSA-N
XLogP2.65
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
methyl 5-[[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 58937149
N-[4-(cyanomethyl)phenyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 35708143
N-[5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 37263710
methyl 2-methyl-5-[[4-(4-propoxyphenyl)phenyl]sulfamoyl]benzoate
CID 58937229
3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
CID 2975219
methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
CID 87814534
4-amino-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 62057983
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 37263775
N-[4-(cyanomethyl)phenyl]-2-[4-[(4-fluorophenyl)sulfamoyl]-2-methylphenoxy]acetamide
CID 100796591
4-tert-butyl-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 25036783

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate (CID 95971299) is methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate is COC(=O)c1cc(S(=O)(=O)Nc2ccc(CC#N)cc2)ccc1C.
What is the InChIKey of methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate?
The InChIKey is KOZSZPWBOSSARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-12-3-8-15(11-16(12)17(20)23-2)24(21,22)19-14-6-4-13(5-7-14)9-10-18/h3-8,11,19H,9H2,1-2H3.
What are the key properties of methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate?
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate has a molecular weight of 344.39 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 95971299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).