2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone

C21H23NO6S — CID 650342

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C21H23NO6S/c1-26-17-3-5-18(6-4-17)29(24,25)22-10-8-15(9-11-22)21(23)16-2-7-19-20(14-16)28-13-12-27-19/h2-7,14-15H,8-13H2,1H3
InChIKeyXJUHBVVLMWFXQJ-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.75
Rot. Bonds5

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

2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone (PubChem CID 650342) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
PubChem CID650342
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C21H23NO6S/c1-26-17-3-5-18(6-4-17)29(24,25)22-10-8-15(9-11-22)21(23)16-2-7-19-20(14-16)28-13-12-27-19/h2-7,14-15H,8-13H2,1H3
InChIKeyXJUHBVVLMWFXQJ-UHFFFAOYSA-N
XLogP2.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone (CID 650342) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone is COc1ccc(S(=O)(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is XJUHBVVLMWFXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-26-17-3-5-18(6-4-17)29(24,25)22-10-8-15(9-11-22)21(23)16-2-7-19-20(14-16)28-13-12-27-19/h2-7,14-15H,8-13H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 417.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 650342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).