(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide

C22H24FN3O5S — CID 18565424

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24FN3O5S/c23-18-3-5-19(6-4-18)25-10-12-26(13-11-25)32(28,29)14-9-24-22(27)8-2-17-1-7-20-21(15-17)31-16-30-20/h1-8,15H,9-14,16H2,(H,24,27)/b8-2+
InChIKeyKNIJSSWXSWELLJ-KRXBUXKQSA-N
MW461.52 g/mol
LogP1.84
Rot. Bonds7

About (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide (PubChem CID 18565424) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide
PubChem CID18565424
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24FN3O5S/c23-18-3-5-19(6-4-18)25-10-12-26(13-11-25)32(28,29)14-9-24-22(27)8-2-17-1-7-20-21(15-17)31-16-30-20/h1-8,15H,9-14,16H2,(H,24,27)/b8-2+
InChIKeyKNIJSSWXSWELLJ-KRXBUXKQSA-N
XLogP1.84
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]prop-2-enamide
CID 6724109
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylethyl]-1,3-benzodioxole-5-carboxamide
CID 18582856
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559068
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842683
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2,2-dimethylpropanamide
CID 18565403
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115649605
(Z)-N-[2-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-phenylprop-2-enamide
CID 41349770
(E)-3-(1,3-benzodioxol-5-yl)-N-octadecylprop-2-enamide
CID 10765688

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide (CID 18565424) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide?
The InChIKey is KNIJSSWXSWELLJ-KRXBUXKQSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c23-18-3-5-19(6-4-18)25-10-12-26(13-11-25)32(28,29)14-9-24-22(27)8-2-17-1-7-20-21(15-17)31-16-30-20/h1-8,15H,9-14,16H2,(H,24,27)/b8-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide has a molecular weight of 461.52 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]prop-2-enamide is sourced from PubChem (CID 18565424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).