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

C13H11ClF3N3O5S2 — CID 164863689

IUPAC3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)ccc1S(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H11ClF3N3O5S2/c14-26(22,23)10-1-2-11(9(7-10)8-18)27(24,25)20-5-3-19(4-6-20)12(21)13(15,16)17/h1-2,7H,3-6H2
InChIKeyZSGKTPONEWWTPX-UHFFFAOYSA-N
MW445.83 g/mol
LogP0.88
Rot. Bonds3

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

3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride (PubChem CID 164863689) has the molecular formula C13H11ClF3N3O5S2 and a molecular weight of 445.83 g/mol. Its IUPAC name is 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
PubChem CID164863689
Molecular FormulaC13H11ClF3N3O5S2
Molecular Weight445.83 g/mol
Exact Mass444.98
IUPAC Name3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)ccc1S(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H11ClF3N3O5S2/c14-26(22,23)10-1-2-11(9(7-10)8-18)27(24,25)20-5-3-19(4-6-20)12(21)13(15,16)17/h1-2,7H,3-6H2
InChIKeyZSGKTPONEWWTPX-UHFFFAOYSA-N
XLogP0.88
TPSA115.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863698
3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride
CID 167241962
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride
CID 59465974
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678225
3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 167242224
tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
CID 126574702
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 86928453
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride?
The IUPAC name of 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride (CID 164863689) is 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride.
What is the SMILES notation for 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride?
The canonical SMILES for 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)ccc1S(=O)(=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]sulfonylbenzenesulfonyl chloride?
The InChIKey is ZSGKTPONEWWTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O5S2/c14-26(22,23)10-1-2-11(9(7-10)8-18)27(24,25)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]sulfonylbenzenesulfonyl chloride?
3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride has a molecular weight of 445.83 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride is sourced from PubChem (CID 164863689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).