[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide

C14H8ClF3N2O2S — CID 118233444

IUPAC[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide
SMILESN#CNc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H8ClF3N2O2S/c15-13-6-5-11(7-12(13)14(16,17)18)23(21,22)10-3-1-9(2-4-10)20-8-19/h1-7,20H
InChIKeyZDVSOFKTPYTAAZ-UHFFFAOYSA-N
MW360.74 g/mol
LogP4.08
Rot. Bonds3

About [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide

[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide (PubChem CID 118233444) has the molecular formula C14H8ClF3N2O2S and a molecular weight of 360.74 g/mol. Its IUPAC name is [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide.

Molecular Properties

Compound Name[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide
PubChem CID118233444
Molecular FormulaC14H8ClF3N2O2S
Molecular Weight360.74 g/mol
Exact Mass359.99
IUPAC Name[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide
SMILESN#CNc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H8ClF3N2O2S/c15-13-6-5-11(7-12(13)14(16,17)18)23(21,22)10-3-1-9(2-4-10)20-8-19/h1-7,20H
InChIKeyZDVSOFKTPYTAAZ-UHFFFAOYSA-N
XLogP4.08
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide?
The IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide (CID 118233444) is [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide.
What is the SMILES notation for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide?
The canonical SMILES for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide is N#CNc1ccc(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide?
The InChIKey is ZDVSOFKTPYTAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O2S/c15-13-6-5-11(7-12(13)14(16,17)18)23(21,22)10-3-1-9(2-4-10)20-8-19/h1-7,20H.
What are the key properties of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide?
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide has a molecular weight of 360.74 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]cyanamide is sourced from PubChem (CID 118233444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).