1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone

C19H24ClF3N2O4S — CID 55770478

IUPAC1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone
SMILESO=C(COC1CCCCC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H24ClF3N2O4S/c20-16-7-6-14(19(21,22)23)12-17(16)30(27,28)25-10-8-24(9-11-25)18(26)13-29-15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2
InChIKeyCLOPTIQCQZYFHB-UHFFFAOYSA-N
MW468.93 g/mol
LogP3.54
Rot. Bonds5

About 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone

1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone (PubChem CID 55770478) has the molecular formula C19H24ClF3N2O4S and a molecular weight of 468.93 g/mol. Its IUPAC name is 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone.

Molecular Properties

Compound Name1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone
PubChem CID55770478
Molecular FormulaC19H24ClF3N2O4S
Molecular Weight468.93 g/mol
Exact Mass468.11
IUPAC Name1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone
SMILESO=C(COC1CCCCC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H24ClF3N2O4S/c20-16-7-6-14(19(21,22)23)12-17(16)30(27,28)25-10-8-24(9-11-25)18(26)13-29-15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2
InChIKeyCLOPTIQCQZYFHB-UHFFFAOYSA-N
XLogP3.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one
CID 55350268
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 24603010
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 119987431
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27562671
2-cyclohexyl-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38168445
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-3-yl)methanone
CID 27020023
(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46477470
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
2-cyclohexyloxy-1-[4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 90261225

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone?
The IUPAC name of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone (CID 55770478) is 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone.
What is the SMILES notation for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone?
The canonical SMILES for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone is O=C(COC1CCCCC1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone?
The InChIKey is CLOPTIQCQZYFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF3N2O4S/c20-16-7-6-14(19(21,22)23)12-17(16)30(27,28)25-10-8-24(9-11-25)18(26)13-29-15-4-2-1-3-5-15/h6-7,12,15H,1-5,8-11,13H2.
What are the key properties of 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone?
1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone has a molecular weight of 468.93 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone is sourced from PubChem (CID 55770478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).