(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

C19H17F3N2O3S — CID 6215578

IUPAC(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H17F3N2O3S/c20-15-3-1-2-14(12-15)4-7-19(25)23-8-10-24(11-9-23)28(26,27)16-5-6-17(21)18(22)13-16/h1-7,12-13H,8-11H2/b7-4+
InChIKeyCADAACFXAMZAIB-QPJJXVBHSA-N
MW410.42 g/mol
LogP2.65
Rot. Bonds4

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

(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 6215578) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID6215578
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C19H17F3N2O3S/c20-15-3-1-2-14(12-15)4-7-19(25)23-8-10-24(11-9-23)28(26,27)16-5-6-17(21)18(22)13-16/h1-7,12-13H,8-11H2/b7-4+
InChIKeyCADAACFXAMZAIB-QPJJXVBHSA-N
XLogP2.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.65
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)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6214197
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338
(E)-3-(2,3-dichlorophenyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26869539
ethyl 4-[4-[(E)-3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-yl]sulfonylbenzoate
CID 2676093
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215537
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 26869912
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 30485299
(E)-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 60592003
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9369520
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one (CID 6215578) is (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is CADAACFXAMZAIB-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c20-15-3-1-2-14(12-15)4-7-19(25)23-8-10-24(11-9-23)28(26,27)16-5-6-17(21)18(22)13-16/h1-7,12-13H,8-11H2/b7-4+.
What are the key properties of (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 410.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 6215578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).