3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid

C16H14N2O4S — CID 37263775

IUPAC3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C16H14N2O4S/c1-11-2-5-13(16(19)20)10-15(11)23(21,22)18-14-6-3-12(4-7-14)8-9-17/h2-7,10,18H,8H2,1H3,(H,19,20)
InChIKeyGCHMFNICAHREMV-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.56
Rot. Bonds5

About 3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid

3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid (PubChem CID 37263775) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
PubChem CID37263775
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C16H14N2O4S/c1-11-2-5-13(16(19)20)10-15(11)23(21,22)18-14-6-3-12(4-7-14)8-9-17/h2-7,10,18H,8H2,1H3,(H,19,20)
InChIKeyGCHMFNICAHREMV-UHFFFAOYSA-N
XLogP2.56
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 1249944
3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 8822368
4-[(5-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 14113757
3-[[4-(cyanomethyl)phenyl]sulfamoyl]thiophene-2-carboxylic acid
CID 43426242
4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50876036
N-(4-ethylphenyl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 1022025
methyl 5-[[4-(cyanomethyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 95971299
4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426
4-methyl-3-[(5-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 107584612
3-amino-N-[4-(cyanomethyl)phenyl]-4-methylbenzenesulfonamide
CID 62058676
3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
CID 167981446
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid (CID 37263775) is 3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of 3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid?
The InChIKey is GCHMFNICAHREMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-11-2-5-13(16(19)20)10-15(11)23(21,22)18-14-6-3-12(4-7-14)8-9-17/h2-7,10,18H,8H2,1H3,(H,19,20).
What are the key properties of 3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid?
3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid has a molecular weight of 330.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 37263775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).