1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one

C14H17NO5S — CID 75412879

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C14H17NO5S/c16-11-4-6-15(7-5-11)21(17,18)12-2-3-13-14(10-12)20-9-1-8-19-13/h2-3,10H,1,4-9H2
InChIKeyORJFXZOUTUQROR-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.20
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one (PubChem CID 75412879) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
PubChem CID75412879
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C14H17NO5S/c16-11-4-6-15(7-5-11)21(17,18)12-2-3-13-14(10-12)20-9-1-8-19-13/h2-3,10H,1,4-9H2
InChIKeyORJFXZOUTUQROR-UHFFFAOYSA-N
XLogP1.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721464
1,4-bis(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-diazepane
CID 55511916
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1-oxide
CID 110721601
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871439
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one (CID 75412879) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one is O=C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one?
The InChIKey is ORJFXZOUTUQROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-11-4-6-15(7-5-11)21(17,18)12-2-3-13-14(10-12)20-9-1-8-19-13/h2-3,10H,1,4-9H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one has a molecular weight of 311.36 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one is sourced from PubChem (CID 75412879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).