3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride

C13H11ClF3N3O4S2 — CID 167241962

IUPAC3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)ccc1S(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H11ClF3N3O4S2/c14-26(23,24)10-1-2-11(9(7-10)8-18)25(22)20-5-3-19(4-6-20)12(21)13(15,16)17/h1-2,7H,3-6H2
InChIKeyDURCLWJEMYOWIH-UHFFFAOYSA-N
MW429.83 g/mol
LogP1.21
Rot. Bonds3

About 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride

3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride (PubChem CID 167241962) has the molecular formula C13H11ClF3N3O4S2 and a molecular weight of 429.83 g/mol. Its IUPAC name is 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride
PubChem CID167241962
Molecular FormulaC13H11ClF3N3O4S2
Molecular Weight429.83 g/mol
Exact Mass428.98
IUPAC Name3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)ccc1S(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H11ClF3N3O4S2/c14-26(23,24)10-1-2-11(9(7-10)8-18)25(22)20-5-3-19(4-6-20)12(21)13(15,16)17/h1-2,7H,3-6H2
InChIKeyDURCLWJEMYOWIH-UHFFFAOYSA-N
XLogP1.21
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride 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 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride?
The IUPAC name of 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride (CID 167241962) is 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)ccc1S(=O)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride?
The InChIKey is DURCLWJEMYOWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O4S2/c14-26(23,24)10-1-2-11(9(7-10)8-18)25(22)20-5-3-19(4-6-20)12(21)13(15,16)17/h1-2,7H,3-6H2.
What are the key properties of 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride?
3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride has a molecular weight of 429.83 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride is sourced from PubChem (CID 167241962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).