(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C25H32N2O6S — CID 26868796

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OC
InChIInChI=1S/C25H32N2O6S/c1-4-5-18-33-23-12-6-20(19-24(23)32-3)7-13-25(28)26-14-16-27(17-15-26)34(29,30)22-10-8-21(31-2)9-11-22/h6-13,19H,4-5,14-18H2,1-3H3/b13-7+
InChIKeyZBGNUNWETHHEBF-NTUHNPAUSA-N
MW488.61 g/mol
LogP3.43
Rot. Bonds10

About (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 26868796) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID26868796
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OC
InChIInChI=1S/C25H32N2O6S/c1-4-5-18-33-23-12-6-20(19-24(23)32-3)7-13-25(28)26-14-16-27(17-15-26)34(29,30)22-10-8-21(31-2)9-11-22/h6-13,19H,4-5,14-18H2,1-3H3/b13-7+
InChIKeyZBGNUNWETHHEBF-NTUHNPAUSA-N
XLogP3.43
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55917622
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26203908
1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride
CID 166409046
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 162351655
(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 55675477
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 26868796) is (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is CCCCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZBGNUNWETHHEBF-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-4-5-18-33-23-12-6-20(19-24(23)32-3)7-13-25(28)26-14-16-27(17-15-26)34(29,30)22-10-8-21(31-2)9-11-22/h6-13,19H,4-5,14-18H2,1-3H3/b13-7+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 488.61 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26868796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).