4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide

C11H10F3N3O3S — CID 9452221

IUPAC4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESN#CCNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C11H10F3N3O3S/c12-11(13,14)7-16-10(18)8-1-3-9(4-2-8)21(19,20)17-6-5-15/h1-4,17H,6-7H2,(H,16,18)
InChIKeyQRZPQSYSZBGERH-UHFFFAOYSA-N
MW321.28 g/mol
LogP0.78
Rot. Bonds5

About 4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide

4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 9452221) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is 4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID9452221
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Name4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESN#CCNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C11H10F3N3O3S/c12-11(13,14)7-16-10(18)8-1-3-9(4-2-8)21(19,20)17-6-5-15/h1-4,17H,6-7H2,(H,16,18)
InChIKeyQRZPQSYSZBGERH-UHFFFAOYSA-N
XLogP0.78
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(methylamino)propylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119965025
4-[(2-methoxy-2-phenylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 78877934
4-[(4-ethyl-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60539338
4-[[2-(dimethylamino)-2-phenylethyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 78786572
4-(pyridin-2-ylmethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 40665030
4-[[(1R)-1-cyclopropylethyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 8817212
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
4-[3-(4-methylpiperidin-1-yl)propylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 8844139
4-[(2-fluorophenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 37064232
4-[2-(3-fluorophenyl)ethylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 38257742
4-[(3-ethoxyphenyl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55913885
4-[(2-bromophenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 31578755

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide (CID 9452221) is 4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide is N#CCNS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is QRZPQSYSZBGERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c12-11(13,14)7-16-10(18)8-1-3-9(4-2-8)21(19,20)17-6-5-15/h1-4,17H,6-7H2,(H,16,18).
What are the key properties of 4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide?
4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 321.28 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 9452221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).