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

C12H10ClF3N2O4S — CID 59465974

IUPAC4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride
SMILESO=C1CN(C(=O)C(F)(F)F)CCN1c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H10ClF3N2O4S/c13-23(21,22)9-3-1-8(2-4-9)18-6-5-17(7-10(18)19)11(20)12(14,15)16/h1-4H,5-7H2
InChIKeyQFKXUDSLWMBVOJ-UHFFFAOYSA-N
MW370.74 g/mol
LogP1.35
Rot. Bonds2

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

4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride (PubChem CID 59465974) has the molecular formula C12H10ClF3N2O4S and a molecular weight of 370.74 g/mol. Its IUPAC name is 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride
PubChem CID59465974
Molecular FormulaC12H10ClF3N2O4S
Molecular Weight370.74 g/mol
Exact Mass370.00
IUPAC Name4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride
SMILESO=C1CN(C(=O)C(F)(F)F)CCN1c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H10ClF3N2O4S/c13-23(21,22)9-3-1-8(2-4-9)18-6-5-17(7-10(18)19)11(20)12(14,15)16/h1-4H,5-7H2
InChIKeyQFKXUDSLWMBVOJ-UHFFFAOYSA-N
XLogP1.35
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.74
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863698
4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide
CID 143497401
3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863689
N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide
CID 59466466
4-(4-acetylphenyl)-3-oxopiperazine-1-carboxylic acid
CID 91178638
3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfinylbenzenesulfonyl chloride
CID 167241962
3-oxo-4-[4-(trifluoromethyl)phenyl]piperazine-1-sulfonamide
CID 141117890
1-phenyl-4-(piperidine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
CID 163340386
4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonyl chloride
CID 19711294
1-(3-chlorophenyl)-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-2-one
CID 171676116
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
4-[4-[2-(7-fluoroindol-1-yl)-2-methylpropanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 158663947

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride?
The IUPAC name of 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride (CID 59465974) is 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride is O=C1CN(C(=O)C(F)(F)F)CCN1c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride?
The InChIKey is QFKXUDSLWMBVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O4S/c13-23(21,22)9-3-1-8(2-4-9)18-6-5-17(7-10(18)19)11(20)12(14,15)16/h1-4H,5-7H2.
What are the key properties of 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride?
4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride has a molecular weight of 370.74 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 59465974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).