cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone

C18H23F3N2O4S — CID 3459119

IUPACcyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C18H23F3N2O4S/c19-18(20,21)27-15-8-4-5-9-16(15)28(25,26)23-12-10-22(11-13-23)17(24)14-6-2-1-3-7-14/h4-5,8-9,14H,1-3,6-7,10-13H2
InChIKeyXIIQWXIKENBCSY-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.00
Rot. Bonds4

About cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone

cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 3459119) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID3459119
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Namecyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C18H23F3N2O4S/c19-18(20,21)27-15-8-4-5-9-16(15)28(25,26)23-12-10-22(11-13-23)17(24)14-6-2-1-3-7-14/h4-5,8-9,14H,1-3,6-7,10-13H2
InChIKeyXIIQWXIKENBCSY-UHFFFAOYSA-N
XLogP3.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (CID 3459119) is cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is XIIQWXIKENBCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4S/c19-18(20,21)27-15-8-4-5-9-16(15)28(25,26)23-12-10-22(11-13-23)17(24)14-6-2-1-3-7-14/h4-5,8-9,14H,1-3,6-7,10-13H2.
What are the key properties of cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 420.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 3459119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).