1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one

C13H12F2N2O3S — CID 154704989

IUPAC1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C13H12F2N2O3S/c1-2-12(18)16-6-8-17(9-7-16)21(19,20)13-10(14)4-3-5-11(13)15/h1,3-5H,6-9H2
InChIKeyWKUGHOWGYGYEGA-UHFFFAOYSA-N
MW314.31 g/mol
LogP0.43
Rot. Bonds2

About 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one (PubChem CID 154704989) has the molecular formula C13H12F2N2O3S and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one
PubChem CID154704989
Molecular FormulaC13H12F2N2O3S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C13H12F2N2O3S/c1-2-12(18)16-6-8-17(9-7-16)21(19,20)13-10(14)4-3-5-11(13)15/h1,3-5H,6-9H2
InChIKeyWKUGHOWGYGYEGA-UHFFFAOYSA-N
XLogP0.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[3.3.1]nonan-9-one
CID 98398756
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 17485336
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429043
(3-bromophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 34518015
6-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 166185922
2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35386227
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 55647596
(3-bromo-5-fluorophenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55704253
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9094624
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 9370296
2-[cyclopentyl(methyl)amino]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 112804371

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one (CID 154704989) is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one is C#CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one?
The InChIKey is WKUGHOWGYGYEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3S/c1-2-12(18)16-6-8-17(9-7-16)21(19,20)13-10(14)4-3-5-11(13)15/h1,3-5H,6-9H2.
What are the key properties of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one?
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one has a molecular weight of 314.31 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 154704989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).