3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride

C14H15Cl4F3N2O5S — CID 174957416

IUPAC3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride
SMILESCl.O=C(N1CCN(c2cc(S(=O)(=O)O)ccc2OCC(F)(F)F)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3F3N2O5S.ClH/c15-14(16,17)12(23)22-5-3-21(4-6-22)10-7-9(28(24,25)26)1-2-11(10)27-8-13(18,19)20;/h1-2,7H,3-6,8H2,(H,24,25,26);1H
InChIKeyHPWRWENZHMIQBH-UHFFFAOYSA-N
MW522.16 g/mol
LogP3.32
Rot. Bonds4

About 3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride

3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride (PubChem CID 174957416) has the molecular formula C14H15Cl4F3N2O5S and a molecular weight of 522.16 g/mol. Its IUPAC name is 3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride
PubChem CID174957416
Molecular FormulaC14H15Cl4F3N2O5S
Molecular Weight522.16 g/mol
Exact Mass519.94
IUPAC Name3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride
SMILESCl.O=C(N1CCN(c2cc(S(=O)(=O)O)ccc2OCC(F)(F)F)CC1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3F3N2O5S.ClH/c15-14(16,17)12(23)22-5-3-21(4-6-22)10-7-9(28(24,25)26)1-2-11(10)27-8-13(18,19)20;/h1-2,7H,3-6,8H2,(H,24,25,26);1H
InChIKeyHPWRWENZHMIQBH-UHFFFAOYSA-N
XLogP3.32
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.16
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 175359434
N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511100
4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511103
1-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2,2,2-trichloroethanone
CID 56737448
3-[4-(4-cyano-2-fluorophenyl)piperazine-1-carbonyl]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 69038374
2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506154
2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile
CID 69292882
[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 91296311
2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 141378695
[4-(2,5-difluoro-4-propylsulfonylphenyl)piperazin-1-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 69290599
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
CID 174921515
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride?
The IUPAC name of 3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride (CID 174957416) is 3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride.
What is the SMILES notation for 3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride?
The canonical SMILES for 3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride is Cl.O=C(N1CCN(c2cc(S(=O)(=O)O)ccc2OCC(F)(F)F)CC1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride?
The InChIKey is HPWRWENZHMIQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3F3N2O5S.ClH/c15-14(16,17)12(23)22-5-3-21(4-6-22)10-7-9(28(24,25)26)1-2-11(10)27-8-13(18,19)20;/h1-2,7H,3-6,8H2,(H,24,25,26);1H.
What are the key properties of 3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride?
3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride has a molecular weight of 522.16 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]-4-(2,2,2-trifluoroethoxy)benzenesulfonic acid;hydrochloride is sourced from PubChem (CID 174957416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).