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

C12H12ClF3N2O5S2 — CID 164863698

IUPAC4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
SMILESO=C(N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O5S2/c13-24(20,21)9-1-3-10(4-2-9)25(22,23)18-7-5-17(6-8-18)11(19)12(14,15)16/h1-4H,5-8H2
InChIKeyUUOWVHSICDTYMU-UHFFFAOYSA-N
MW420.82 g/mol
LogP1.01
Rot. Bonds3

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

4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride (PubChem CID 164863698) has the molecular formula C12H12ClF3N2O5S2 and a molecular weight of 420.82 g/mol. Its IUPAC name is 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
PubChem CID164863698
Molecular FormulaC12H12ClF3N2O5S2
Molecular Weight420.82 g/mol
Exact Mass419.98
IUPAC Name4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
SMILESO=C(N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O5S2/c13-24(20,21)9-1-3-10(4-2-9)25(22,23)18-7-5-17(6-8-18)11(19)12(14,15)16/h1-4H,5-8H2
InChIKeyUUOWVHSICDTYMU-UHFFFAOYSA-N
XLogP1.01
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863689
4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride
CID 59465974
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
pyridin-4-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4875578
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
N-[4-(4-chloropiperazin-1-yl)sulfonylphenyl]-2,2,2-trifluoroacetamide
CID 122549445
3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride
CID 167241962
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55648299
1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone
CID 170777496
1-[4-[[4-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]sulfonylphenyl]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 139986541
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride?
The IUPAC name of 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride (CID 164863698) is 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride.
What is the SMILES notation for 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride?
The canonical SMILES for 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride is O=C(N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride?
The InChIKey is UUOWVHSICDTYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O5S2/c13-24(20,21)9-1-3-10(4-2-9)25(22,23)18-7-5-17(6-8-18)11(19)12(14,15)16/h1-4H,5-8H2.
What are the key properties of 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride?
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride has a molecular weight of 420.82 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride is sourced from PubChem (CID 164863698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).