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

C12H14ClF3N2O2S — CID 697845

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H14ClF3N2O2S/c1-17-4-6-18(7-5-17)21(19,20)9-2-3-11(13)10(8-9)12(14,15)16/h2-3,8H,4-7H2,1H3
InChIKeyXAVMFCSDIZSNRA-UHFFFAOYSA-N
MW342.77 g/mol
LogP2.29
Rot. Bonds2

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

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine (PubChem CID 697845) has the molecular formula C12H14ClF3N2O2S and a molecular weight of 342.77 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
PubChem CID697845
Molecular FormulaC12H14ClF3N2O2S
Molecular Weight342.77 g/mol
Exact Mass342.04
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C12H14ClF3N2O2S/c1-17-4-6-18(7-5-17)21(19,20)9-2-3-11(13)10(8-9)12(14,15)16/h2-3,8H,4-7H2,1H3
InChIKeyXAVMFCSDIZSNRA-UHFFFAOYSA-N
XLogP2.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine (CID 697845) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
The InChIKey is XAVMFCSDIZSNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2S/c1-17-4-6-18(7-5-17)21(19,20)9-2-3-11(13)10(8-9)12(14,15)16/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine has a molecular weight of 342.77 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 697845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).