1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine

C17H17F3N2O2S — CID 150306260

IUPAC1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine
SMILESO=S(=O)(c1ccccc1)c1cccc(N2CCNCC2)c1C(F)(F)F
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)16-14(22-11-9-21-10-12-22)7-4-8-15(16)25(23,24)13-5-2-1-3-6-13/h1-8,21H,9-12H2
InChIKeyGKQSDCBUNLTIKN-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.95
Rot. Bonds3

About 1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine

1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine (PubChem CID 150306260) has the molecular formula C17H17F3N2O2S and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine
PubChem CID150306260
Molecular FormulaC17H17F3N2O2S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Name1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine
SMILESO=S(=O)(c1ccccc1)c1cccc(N2CCNCC2)c1C(F)(F)F
InChIInChI=1S/C17H17F3N2O2S/c18-17(19,20)16-14(22-11-9-21-10-12-22)7-4-8-15(16)25(23,24)13-5-2-1-3-6-13/h1-8,21H,9-12H2
InChIKeyGKQSDCBUNLTIKN-UHFFFAOYSA-N
XLogP2.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine (CID 150306260) is 1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine is O=S(=O)(c1ccccc1)c1cccc(N2CCNCC2)c1C(F)(F)F.
What is the InChIKey of 1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine?
The InChIKey is GKQSDCBUNLTIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2S/c18-17(19,20)16-14(22-11-9-21-10-12-22)7-4-8-15(16)25(23,24)13-5-2-1-3-6-13/h1-8,21H,9-12H2.
What are the key properties of 1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine?
1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine has a molecular weight of 370.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 150306260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).