N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide

C9H7F3N2O2S — CID 3780840

IUPACN-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESN#CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3N2O2S/c10-9(11,12)7-2-1-3-8(6-7)17(15,16)14-5-4-13/h1-3,6,14H,5H2
InChIKeyOZJCSHQWINWZHT-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.51
Rot. Bonds3

About N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide

N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3780840) has the molecular formula C9H7F3N2O2S and a molecular weight of 264.23 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID3780840
Molecular FormulaC9H7F3N2O2S
Molecular Weight264.23 g/mol
Exact Mass264.02
IUPAC NameN-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESN#CCNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3N2O2S/c10-9(11,12)7-2-1-3-8(6-7)17(15,16)14-5-4-13/h1-3,6,14H,5H2
InChIKeyOZJCSHQWINWZHT-UHFFFAOYSA-N
XLogP1.51
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-3-fluorobenzenesulfonamide
CID 60707704
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
N-[3-(2-methoxyphenyl)prop-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90553249
N-[2-[bis[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]amino]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11029080
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62667844
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
N-(3,3,3-trifluoro-2-hydroxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 103833984
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethanesulfonyl chloride
CID 81358830
N-(3-bromobutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 113271804

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 3780840) is N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide is N#CCNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OZJCSHQWINWZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2S/c10-9(11,12)7-2-1-3-8(6-7)17(15,16)14-5-4-13/h1-3,6,14H,5H2.
What are the key properties of N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide?
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 264.23 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3780840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).