1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine

C12H14ClF3N2O2S — CID 120708063

IUPAC1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine
SMILESCC1CNCCN1S(=O)(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2O2S/c1-8-7-17-2-3-18(8)21(19,20)11-5-9(12(14,15)16)4-10(13)6-11/h4-6,8,17H,2-3,7H2,1H3
InChIKeyBNMBRCVEKSPNFG-UHFFFAOYSA-N
MW342.77 g/mol
LogP2.34
Rot. Bonds2

About 1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine

1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine (PubChem CID 120708063) has the molecular formula C12H14ClF3N2O2S and a molecular weight of 342.77 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine
PubChem CID120708063
Molecular FormulaC12H14ClF3N2O2S
Molecular Weight342.77 g/mol
Exact Mass342.04
IUPAC Name1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine
SMILESCC1CNCCN1S(=O)(=O)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3N2O2S/c1-8-7-17-2-3-18(8)21(19,20)11-5-9(12(14,15)16)4-10(13)6-11/h4-6,8,17H,2-3,7H2,1H3
InChIKeyBNMBRCVEKSPNFG-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.77
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine (CID 120708063) is 1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine is CC1CNCCN1S(=O)(=O)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine?
The InChIKey is BNMBRCVEKSPNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2S/c1-8-7-17-2-3-18(8)21(19,20)11-5-9(12(14,15)16)4-10(13)6-11/h4-6,8,17H,2-3,7H2,1H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine?
1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine has a molecular weight of 342.77 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine is sourced from PubChem (CID 120708063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).