1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one

C19H23ClF3N3O4S — CID 55350268

IUPAC1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one
SMILESO=C(CN1CCCCCC1=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H23ClF3N3O4S/c20-15-6-5-14(19(21,22)23)12-16(15)31(29,30)26-10-8-24(9-11-26)18(28)13-25-7-3-1-2-4-17(25)27/h5-6,12H,1-4,7-11,13H2
InChIKeyLWWYBVIMGSPAHU-UHFFFAOYSA-N
MW481.92 g/mol
LogP2.59
Rot. Bonds4

About 1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one

1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one (PubChem CID 55350268) has the molecular formula C19H23ClF3N3O4S and a molecular weight of 481.92 g/mol. Its IUPAC name is 1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one
PubChem CID55350268
Molecular FormulaC19H23ClF3N3O4S
Molecular Weight481.92 g/mol
Exact Mass481.10
IUPAC Name1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one
SMILESO=C(CN1CCCCCC1=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C19H23ClF3N3O4S/c20-15-6-5-14(19(21,22)23)12-16(15)31(29,30)26-10-8-24(9-11-26)18(28)13-25-7-3-1-2-4-17(25)27/h5-6,12H,1-4,7-11,13H2
InChIKeyLWWYBVIMGSPAHU-UHFFFAOYSA-N
XLogP2.59
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 52.59
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-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-cyclohexyloxyethanone
CID 55770478
(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
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27562671
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 46477953
(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46477470
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-3-yl)methanone
CID 27020023
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689931
N-[1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 17496034
1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55886637

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one (CID 55350268) is 1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one is O=C(CN1CCCCCC1=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one?
The InChIKey is LWWYBVIMGSPAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N3O4S/c20-15-6-5-14(19(21,22)23)12-16(15)31(29,30)26-10-8-24(9-11-26)18(28)13-25-7-3-1-2-4-17(25)27/h5-6,12H,1-4,7-11,13H2.
What are the key properties of 1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one?
1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one has a molecular weight of 481.92 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 55350268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).