3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

C24H22N2O5S — CID 4881864

IUPAC3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C24H22N2O5S/c27-24(10-6-18-5-9-22-23(15-18)31-17-30-22)25-11-13-26(14-12-25)32(28,29)21-8-7-19-3-1-2-4-20(19)16-21/h1-10,15-16H,11-14,17H2
InChIKeyFQABCPPWEQCIIY-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.11
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 4881864) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID4881864
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C24H22N2O5S/c27-24(10-6-18-5-9-22-23(15-18)31-17-30-22)25-11-13-26(14-12-25)32(28,29)21-8-7-19-3-1-2-4-20(19)16-21/h1-10,15-16H,11-14,17H2
InChIKeyFQABCPPWEQCIIY-UHFFFAOYSA-N
XLogP3.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.11
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
(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
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4799546
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26204228
(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 2471355
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
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-(7-chloro-1,3-benzodioxol-5-yl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 30485299
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 55854723
N-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26532315

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 4881864) is 3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is FQABCPPWEQCIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c27-24(10-6-18-5-9-22-23(15-18)31-17-30-22)25-11-13-26(14-12-25)32(28,29)21-8-7-19-3-1-2-4-20(19)16-21/h1-10,15-16H,11-14,17H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 450.52 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 4881864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).