1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one

C15H18F2N2O3S — CID 26869912

IUPAC1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C15H18F2N2O3S/c1-11(2)9-15(20)18-5-7-19(8-6-18)23(21,22)12-3-4-13(16)14(17)10-12/h3-4,9-10H,5-8H2,1-2H3
InChIKeyHRVGFJHZXKWRCZ-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.76
Rot. Bonds3

About 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one

1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one (PubChem CID 26869912) has the molecular formula C15H18F2N2O3S and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
PubChem CID26869912
Molecular FormulaC15H18F2N2O3S
Molecular Weight344.38 g/mol
Exact Mass344.10
IUPAC Name1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C15H18F2N2O3S/c1-11(2)9-15(20)18-5-7-19(8-6-18)23(21,22)12-3-4-13(16)14(17)10-12/h3-4,9-10H,5-8H2,1-2H3
InChIKeyHRVGFJHZXKWRCZ-UHFFFAOYSA-N
XLogP1.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.76
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

(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 6215578
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
3-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9246642
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215537
(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
(E)-3-(2,3-dichlorophenyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26869539
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4828425
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55811284
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one (CID 26869912) is 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one?
The InChIKey is HRVGFJHZXKWRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O3S/c1-11(2)9-15(20)18-5-7-19(8-6-18)23(21,22)12-3-4-13(16)14(17)10-12/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one?
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one has a molecular weight of 344.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 26869912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).