2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide

C12H11ClF3N3O3S — CID 15118493

IUPAC2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide
SMILESN#CCN(CC(N)=O)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11ClF3N3O3S/c13-10-5-9(12(14,15)16)2-1-8(10)7-23(21,22)19(4-3-17)6-11(18)20/h1-2,5H,4,6-7H2,(H2,18,20)
InChIKeyYBZKBERUYFQLEP-UHFFFAOYSA-N
MW369.75 g/mol
LogP1.50
Rot. Bonds6

About 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide

2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide (PubChem CID 15118493) has the molecular formula C12H11ClF3N3O3S and a molecular weight of 369.75 g/mol. Its IUPAC name is 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide.

Molecular Properties

Compound Name2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide
PubChem CID15118493
Molecular FormulaC12H11ClF3N3O3S
Molecular Weight369.75 g/mol
Exact Mass369.02
IUPAC Name2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide
SMILESN#CCN(CC(N)=O)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H11ClF3N3O3S/c13-10-5-9(12(14,15)16)2-1-8(10)7-23(21,22)19(4-3-17)6-11(18)20/h1-2,5H,4,6-7H2,(H2,18,20)
InChIKeyYBZKBERUYFQLEP-UHFFFAOYSA-N
XLogP1.50
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.75
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide?
The IUPAC name of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide (CID 15118493) is 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide.
What is the SMILES notation for 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide?
The canonical SMILES for 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide is N#CCN(CC(N)=O)S(=O)(=O)Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide?
The InChIKey is YBZKBERUYFQLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O3S/c13-10-5-9(12(14,15)16)2-1-8(10)7-23(21,22)19(4-3-17)6-11(18)20/h1-2,5H,4,6-7H2,(H2,18,20).
What are the key properties of 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide?
2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide has a molecular weight of 369.75 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(trifluoromethyl)phenyl]methylsulfonyl-(cyanomethyl)amino]acetamide is sourced from PubChem (CID 15118493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).