(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C23H26N2O5S — CID 26204228

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C23H26N2O5S/c1-16-12-17(2)23(18(3)13-16)31(27,28)25-10-8-24(9-11-25)22(26)7-5-19-4-6-20-21(14-19)30-15-29-20/h4-7,12-14H,8-11,15H2,1-3H3/b7-5+
InChIKeyNTJHXQDCWANYEX-FNORWQNLSA-N
MW442.54 g/mol
LogP2.89
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 26204228) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID26204228
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)c(C)c1
InChIInChI=1S/C23H26N2O5S/c1-16-12-17(2)23(18(3)13-16)31(27,28)25-10-8-24(9-11-25)22(26)7-5-19-4-6-20-21(14-19)30-15-29-20/h4-7,12-14H,8-11,15H2,1-3H3/b7-5+
InChIKeyNTJHXQDCWANYEX-FNORWQNLSA-N
XLogP2.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 4881864
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-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 4876747
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 41052908
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346346
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)penta-2,4-dien-1-one
CID 53303200
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 26204228) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)c(C)c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is NTJHXQDCWANYEX-FNORWQNLSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-16-12-17(2)23(18(3)13-16)31(27,28)25-10-8-24(9-11-25)22(26)7-5-19-4-6-20-21(14-19)30-15-29-20/h4-7,12-14H,8-11,15H2,1-3H3/b7-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 442.54 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26204228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).