[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone

C18H14ClF5N2O3S — CID 36928658

IUPAC[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone
SMILESO=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H14ClF5N2O3S/c19-13-5-4-11(10-12(13)18(22,23)24)30(28,29)26-8-6-25(7-9-26)17(27)16-14(20)2-1-3-15(16)21/h1-5,10H,6-9H2
InChIKeyLCGLQUHIXMVJMD-UHFFFAOYSA-N
MW468.83 g/mol
LogP3.78
Rot. Bonds3

About [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone

[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone (PubChem CID 36928658) has the molecular formula C18H14ClF5N2O3S and a molecular weight of 468.83 g/mol. Its IUPAC name is [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone
PubChem CID36928658
Molecular FormulaC18H14ClF5N2O3S
Molecular Weight468.83 g/mol
Exact Mass468.03
IUPAC Name[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone
SMILESO=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H14ClF5N2O3S/c19-13-5-4-11(10-12(13)18(22,23)24)30(28,29)26-8-6-25(7-9-26)17(27)16-14(20)2-1-3-15(16)21/h1-5,10H,6-9H2
InChIKeyLCGLQUHIXMVJMD-UHFFFAOYSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.83
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone (CID 36928658) is [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone is O=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is LCGLQUHIXMVJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF5N2O3S/c19-13-5-4-11(10-12(13)18(22,23)24)30(28,29)26-8-6-25(7-9-26)17(27)16-14(20)2-1-3-15(16)21/h1-5,10H,6-9H2.
What are the key properties of [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone?
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 468.83 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 36928658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).