(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one

C20H21FN2O4S — CID 58509582

IUPAC(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1)CO
InChIInChI=1S/C20H21FN2O4S/c21-19-6-1-2-7-20(19)22-10-12-23(13-11-22)28(26,27)18-5-3-4-16(14-18)8-9-17(25)15-24/h1-9,14,24H,10-13,15H2/b9-8+
InChIKeyOEDIBJDGRIZHDK-CMDGGOBGSA-N
MW404.46 g/mol
LogP1.91
Rot. Bonds6

About (E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one

(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one (PubChem CID 58509582) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is (E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one
PubChem CID58509582
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one
SMILESO=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1)CO
InChIInChI=1S/C20H21FN2O4S/c21-19-6-1-2-7-20(19)22-10-12-23(13-11-22)28(26,27)18-5-3-4-16(14-18)8-9-17(25)15-24/h1-9,14,24H,10-13,15H2/b9-8+
InChIKeyOEDIBJDGRIZHDK-CMDGGOBGSA-N
XLogP1.91
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91178970
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298
(E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one
CID 58509577
N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 90827276
3-[3-[4-(2-fluorophenyl)-2-iodopiperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 173135254
1-(6-ethoxynaphthalen-2-yl)sulfonyl-4-(2-fluorophenyl)piperazine
CID 1041679
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(2-fluorophenyl)piperazine
CID 26946811
3-[3-[4-[4-(1-chloroethenyl)phenyl]piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91169398
4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 32737680
3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid
CID 76907292
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4214749
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3876207

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one (CID 58509582) is (E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one is O=C(/C=C/c1cccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1)CO.
What is the InChIKey of (E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one?
The InChIKey is OEDIBJDGRIZHDK-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c21-19-6-1-2-7-20(19)22-10-12-23(13-11-22)28(26,27)18-5-3-4-16(14-18)8-9-17(25)15-24/h1-9,14,24H,10-13,15H2/b9-8+.
What are the key properties of (E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one?
(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one has a molecular weight of 404.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 58509582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).