3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride

C12H13ClF4N2O5S2 — CID 167242224

IUPAC3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(S(=O)(=O)N2CCN(C(O)C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C12H13ClF4N2O5S2/c13-25(21,22)8-1-2-10(9(14)7-8)26(23,24)19-5-3-18(4-6-19)11(20)12(15,16)17/h1-2,7,11,20H,3-6H2
InChIKeyHPPQJMSASPPZCX-UHFFFAOYSA-N
MW440.82 g/mol
LogP0.94
Rot. Bonds4

About 3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride

3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride (PubChem CID 167242224) has the molecular formula C12H13ClF4N2O5S2 and a molecular weight of 440.82 g/mol. Its IUPAC name is 3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
PubChem CID167242224
Molecular FormulaC12H13ClF4N2O5S2
Molecular Weight440.82 g/mol
Exact Mass439.99
IUPAC Name3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(S(=O)(=O)N2CCN(C(O)C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C12H13ClF4N2O5S2/c13-25(21,22)8-1-2-10(9(14)7-8)26(23,24)19-5-3-18(4-6-19)11(20)12(15,16)17/h1-2,7,11,20H,3-6H2
InChIKeyHPPQJMSASPPZCX-UHFFFAOYSA-N
XLogP0.94
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.82
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyano-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863689
1-(4-chloro-2-fluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 55352164
1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 112840410
1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8771509
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60673369
3-fluoro-4-[(2-methylcyclopropyl)sulfamoyl]benzenesulfonyl chloride
CID 62397353
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620
1-(2,4-difluorophenyl)sulfonyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 134017145
1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-4-ol
CID 43394316
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863698

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride?
The IUPAC name of 3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride (CID 167242224) is 3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(S(=O)(=O)N2CCN(C(O)C(F)(F)F)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride?
The InChIKey is HPPQJMSASPPZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF4N2O5S2/c13-25(21,22)8-1-2-10(9(14)7-8)26(23,24)19-5-3-18(4-6-19)11(20)12(15,16)17/h1-2,7,11,20H,3-6H2.
What are the key properties of 3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride?
3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride has a molecular weight of 440.82 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride is sourced from PubChem (CID 167242224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).