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

C19H18F2N2O5S — CID 25243729

IUPAC[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H18F2N2O5S/c20-14-2-1-3-15(21)18(14)29(25,26)23-8-6-22(7-9-23)19(24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2
InChIKeyQWRVEZAHDKBBPK-UHFFFAOYSA-N
MW424.43 g/mol
LogP1.88
Rot. Bonds3

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

[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 25243729) has the molecular formula C19H18F2N2O5S and a molecular weight of 424.43 g/mol. Its IUPAC name is [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID25243729
Molecular FormulaC19H18F2N2O5S
Molecular Weight424.43 g/mol
Exact Mass424.09
IUPAC Name[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H18F2N2O5S/c20-14-2-1-3-15(21)18(14)29(25,26)23-8-6-22(7-9-23)19(24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2
InChIKeyQWRVEZAHDKBBPK-UHFFFAOYSA-N
XLogP1.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 25243729) is [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is O=C(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is QWRVEZAHDKBBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O5S/c20-14-2-1-3-15(21)18(14)29(25,26)23-8-6-22(7-9-23)19(24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2.
What are the key properties of [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 424.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 25243729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).