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

C18H18ClF3N2O4S — CID 46477953

IUPAC[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)o1
InChIInChI=1S/C18H18ClF3N2O4S/c1-2-13-4-6-15(28-13)17(25)23-7-9-24(10-8-23)29(26,27)16-11-12(18(20,21)22)3-5-14(16)19/h3-6,11H,2,7-10H2,1H3
InChIKeyYWQAYICSTJLMFC-UHFFFAOYSA-N
MW450.87 g/mol
LogP3.66
Rot. Bonds4

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

[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone (PubChem CID 46477953) has the molecular formula C18H18ClF3N2O4S and a molecular weight of 450.87 g/mol. Its IUPAC name is [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
PubChem CID46477953
Molecular FormulaC18H18ClF3N2O4S
Molecular Weight450.87 g/mol
Exact Mass450.06
IUPAC Name[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
SMILESCCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)o1
InChIInChI=1S/C18H18ClF3N2O4S/c1-2-13-4-6-15(28-13)17(25)23-7-9-24(10-8-23)29(26,27)16-11-12(18(20,21)22)3-5-14(16)19/h3-6,11H,2,7-10H2,1H3
InChIKeyYWQAYICSTJLMFC-UHFFFAOYSA-N
XLogP3.66
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 55623649
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-3-yl)methanone
CID 27020023
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 17465904
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 27562671
(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]-piperidin-1-ylmethanone
CID 24622280
(2-chloro-4-pyridinyl)-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 46477470
3-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 55822523
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
1-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]azepan-2-one
CID 55350268
N-[1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 17496034

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone?
The IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone (CID 46477953) is [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone.
What is the SMILES notation for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone?
The canonical SMILES for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone is CCc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)o1.
What is the InChIKey of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone?
The InChIKey is YWQAYICSTJLMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O4S/c1-2-13-4-6-15(28-13)17(25)23-7-9-24(10-8-23)29(26,27)16-11-12(18(20,21)22)3-5-14(16)19/h3-6,11H,2,7-10H2,1H3.
What are the key properties of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone?
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone has a molecular weight of 450.87 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(5-ethylfuran-2-yl)methanone is sourced from PubChem (CID 46477953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).