1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine

C18H16ClF5N2O2S — CID 87494212

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
SMILESCC1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClF5N2O2S/c1-11-10-25(17-5-2-12(20)8-14(17)18(22,23)24)6-7-26(11)29(27,28)13-3-4-16(21)15(19)9-13/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyGDHJCZZDZLWIIJ-UHFFFAOYSA-N
MW454.85 g/mol
LogP4.54
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine

1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine (PubChem CID 87494212) has the molecular formula C18H16ClF5N2O2S and a molecular weight of 454.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
PubChem CID87494212
Molecular FormulaC18H16ClF5N2O2S
Molecular Weight454.85 g/mol
Exact Mass454.05
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine
SMILESCC1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H16ClF5N2O2S/c1-11-10-25(17-5-2-12(20)8-14(17)18(22,23)24)6-7-26(11)29(27,28)13-3-4-16(21)15(19)9-13/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyGDHJCZZDZLWIIJ-UHFFFAOYSA-N
XLogP4.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.85
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine (CID 87494212) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine is CC1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
The InChIKey is GDHJCZZDZLWIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF5N2O2S/c1-11-10-25(17-5-2-12(20)8-14(17)18(22,23)24)6-7-26(11)29(27,28)13-3-4-16(21)15(19)9-13/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine has a molecular weight of 454.85 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazine is sourced from PubChem (CID 87494212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).