(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one

C16H20F2N2O3S — CID 55641491

IUPAC(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one
SMILESCC/C=C(/C)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H20F2N2O3S/c1-3-4-12(2)16(21)19-7-9-20(10-8-19)24(22,23)15-11-13(17)5-6-14(15)18/h4-6,11H,3,7-10H2,1-2H3/b12-4-
InChIKeyAAZWUNYRHXDQJF-QCDXTXTGSA-N
MW358.41 g/mol
LogP2.15
Rot. Bonds4

About (Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one

(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one (PubChem CID 55641491) has the molecular formula C16H20F2N2O3S and a molecular weight of 358.41 g/mol. Its IUPAC name is (Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one
PubChem CID55641491
Molecular FormulaC16H20F2N2O3S
Molecular Weight358.41 g/mol
Exact Mass358.12
IUPAC Name(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one
SMILESCC/C=C(/C)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C16H20F2N2O3S/c1-3-4-12(2)16(21)19-7-9-20(10-8-19)24(22,23)15-11-13(17)5-6-14(15)18/h4-6,11H,3,7-10H2,1-2H3/b12-4-
InChIKeyAAZWUNYRHXDQJF-QCDXTXTGSA-N
XLogP2.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylpentan-1-one
CID 18289403
(Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
CID 60553933
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-ethylthiophen-2-yl)methanone
CID 55997998
(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]butan-2-ol
CID 111487243
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817241
cyclohexyl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370793
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 41275092
N-[4-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 41275014
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212660
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41275096
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9371091

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one?
The IUPAC name of (Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one (CID 55641491) is (Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one is CC/C=C(/C)C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of (Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one?
The InChIKey is AAZWUNYRHXDQJF-QCDXTXTGSA-N. The full InChI is InChI=1S/C16H20F2N2O3S/c1-3-4-12(2)16(21)19-7-9-20(10-8-19)24(22,23)15-11-13(17)5-6-14(15)18/h4-6,11H,3,7-10H2,1-2H3/b12-4-.
What are the key properties of (Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one?
(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one has a molecular weight of 358.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpent-2-en-1-one is sourced from PubChem (CID 55641491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).