(E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H24F2N2O6S — CID 26381450

IUPAC(E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C22H24F2N2O6S/c1-30-18-12-15(13-19(31-2)22(18)32-3)4-7-21(27)25-8-10-26(11-9-25)33(28,29)20-6-5-16(23)14-17(20)24/h4-7,12-14H,8-11H2,1-3H3/b7-4+
InChIKeyAOQVABBGLAPKLV-QPJJXVBHSA-N
MW482.51 g/mol
LogP2.54
Rot. Bonds7

About (E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 26381450) has the molecular formula C22H24F2N2O6S and a molecular weight of 482.51 g/mol. Its IUPAC name is (E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID26381450
Molecular FormulaC22H24F2N2O6S
Molecular Weight482.51 g/mol
Exact Mass482.13
IUPAC Name(E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc(OC)c1OC
InChIInChI=1S/C22H24F2N2O6S/c1-30-18-12-15(13-19(31-2)22(18)32-3)4-7-21(27)25-8-10-26(11-9-25)33(28,29)20-6-5-16(23)14-17(20)24/h4-7,12-14H,8-11H2,1-3H3/b7-4+
InChIKeyAOQVABBGLAPKLV-QPJJXVBHSA-N
XLogP2.54
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 27676791
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 167882186
methyl 4-(2,4-difluorophenyl)sulfonylpiperazine-1-carboxylate
CID 110818577
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90593119
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(E)-3-(3-fluorophenyl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6214197
(Z)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 97353958
(E)-1-[4-(1,2-dimethylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 117054934
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 26470016
(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26872326

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 26381450) is (E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is AOQVABBGLAPKLV-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H24F2N2O6S/c1-30-18-12-15(13-19(31-2)22(18)32-3)4-7-21(27)25-8-10-26(11-9-25)33(28,29)20-6-5-16(23)14-17(20)24/h4-7,12-14H,8-11H2,1-3H3/b7-4+.
What are the key properties of (E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 482.51 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 26381450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).