1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

C18H19F3N2O2S — CID 1072238

IUPAC1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)17-9-5-4-6-15(17)14-22-10-12-23(13-11-22)26(24,25)16-7-2-1-3-8-16/h1-9H,10-14H2
InChIKeyZBPFSZXUSXZHHS-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.21
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine

1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 1072238) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID1072238
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N2O2S/c19-18(20,21)17-9-5-4-6-15(17)14-22-10-12-23(13-11-22)26(24,25)16-7-2-1-3-8-16/h1-9H,10-14H2
InChIKeyZBPFSZXUSXZHHS-UHFFFAOYSA-N
XLogP3.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine (CID 1072238) is 1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is ZBPFSZXUSXZHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c19-18(20,21)17-9-5-4-6-15(17)14-22-10-12-23(13-11-22)26(24,25)16-7-2-1-3-8-16/h1-9H,10-14H2.
What are the key properties of 1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine?
1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 384.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 1072238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).