(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C20H18F4N2O4S — CID 16596357

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C20H18F4N2O4S/c21-15-5-3-6-16(22)19(15)31(28,29)26-12-10-25(11-13-26)18(27)9-8-14-4-1-2-7-17(14)30-20(23)24/h1-9,20H,10-13H2/b9-8+
InChIKeyBJSYYJCWOLAXDI-CMDGGOBGSA-N
MW458.43 g/mol
LogP3.11
Rot. Bonds6

About (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 16596357) has the molecular formula C20H18F4N2O4S and a molecular weight of 458.43 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID16596357
Molecular FormulaC20H18F4N2O4S
Molecular Weight458.43 g/mol
Exact Mass458.09
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C20H18F4N2O4S/c21-15-5-3-6-16(22)19(15)31(28,29)26-12-10-25(11-13-26)18(27)9-8-14-4-1-2-7-17(14)30-20(23)24/h1-9,20H,10-13H2/b9-8+
InChIKeyBJSYYJCWOLAXDI-CMDGGOBGSA-N
XLogP3.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 24669754
[2-(difluoromethoxy)phenyl]-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30280509
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 55619626
4-[3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72684452
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679935
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 16592109
(E)-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 78882307
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 4503223
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9156812
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 55344269
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 43041534

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 16596357) is (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is BJSYYJCWOLAXDI-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18F4N2O4S/c21-15-5-3-6-16(22)19(15)31(28,29)26-12-10-25(11-13-26)18(27)9-8-14-4-1-2-7-17(14)30-20(23)24/h1-9,20H,10-13H2/b9-8+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 458.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 16596357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).