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

C21H23NO6S — CID 646983

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C21H23NO6S/c1-26-17-4-2-15(3-5-17)21(23)16-8-10-22(11-9-16)29(24,25)18-6-7-19-20(14-18)28-13-12-27-19/h2-7,14,16H,8-13H2,1H3
InChIKeyLARZJWOLUMSEIB-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.75
Rot. Bonds5

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

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 646983) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
PubChem CID646983
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C21H23NO6S/c1-26-17-4-2-15(3-5-17)21(23)16-8-10-22(11-9-16)29(24,25)18-6-7-19-20(14-18)28-13-12-27-19/h2-7,14,16H,8-13H2,1H3
InChIKeyLARZJWOLUMSEIB-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 [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone (CID 646983) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is LARZJWOLUMSEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-26-17-4-2-15(3-5-17)21(23)16-8-10-22(11-9-16)29(24,25)18-6-7-19-20(14-18)28-13-12-27-19/h2-7,14,16H,8-13H2,1H3.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)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 [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 646983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).