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

C16H18ClF3N2O4S — CID 3386907

IUPAC[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H18ClF3N2O4S/c17-12-4-3-11(16(18,19)20)10-14(12)27(24,25)22-7-5-21(6-8-22)15(23)13-2-1-9-26-13/h3-4,10,13H,1-2,5-9H2
InChIKeyZIWLESDNVDFCBC-UHFFFAOYSA-N
MW426.84 g/mol
LogP2.37
Rot. Bonds3

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

[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone (PubChem CID 3386907) has the molecular formula C16H18ClF3N2O4S and a molecular weight of 426.84 g/mol. Its IUPAC name is [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
PubChem CID3386907
Molecular FormulaC16H18ClF3N2O4S
Molecular Weight426.84 g/mol
Exact Mass426.06
IUPAC Name[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(C1CCCO1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C16H18ClF3N2O4S/c17-12-4-3-11(16(18,19)20)10-14(12)27(24,25)22-7-5-21(6-8-22)15(23)13-2-1-9-26-13/h3-4,10,13H,1-2,5-9H2
InChIKeyZIWLESDNVDFCBC-UHFFFAOYSA-N
XLogP2.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone (CID 3386907) is [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone is O=C(C1CCCO1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is ZIWLESDNVDFCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N2O4S/c17-12-4-3-11(16(18,19)20)10-14(12)27(24,25)22-7-5-21(6-8-22)15(23)13-2-1-9-26-13/h3-4,10,13H,1-2,5-9H2.
What are the key properties of [4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone?
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 426.84 g/mol, XLogP of 2.37, 3 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]-(oxolan-2-yl)methanone is sourced from PubChem (CID 3386907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).