1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C21H20F2N2O5S — CID 55344269

IUPAC1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C21H20F2N2O5S/c22-16-2-1-3-17(23)21(16)31(27,28)25-10-8-24(9-11-25)20(26)7-5-15-4-6-18-19(14-15)30-13-12-29-18/h1-7,14H,8-13H2
InChIKeyMVDQUOFTRSIQHR-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.28
Rot. Bonds4

About 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 55344269) has the molecular formula C21H20F2N2O5S and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID55344269
Molecular FormulaC21H20F2N2O5S
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C21H20F2N2O5S/c22-16-2-1-3-17(23)21(16)31(27,28)25-10-8-24(9-11-25)20(26)7-5-15-4-6-18-19(14-15)30-13-12-29-18/h1-7,14H,8-13H2
InChIKeyMVDQUOFTRSIQHR-UHFFFAOYSA-N
XLogP2.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.28
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-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9156812
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4805757
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 6213489
(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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
1-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 103599155
3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 4881864
(E)-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 26778338
3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 4876747

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 55344269) is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is MVDQUOFTRSIQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5S/c22-16-2-1-3-17(23)21(16)31(27,28)25-10-8-24(9-11-25)20(26)7-5-15-4-6-18-19(14-15)30-13-12-29-18/h1-7,14H,8-13H2.
What are the key properties of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 450.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 55344269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).