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

C14H19NO5S — CID 43394271

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(O)C1
InChIInChI=1S/C14H19NO5S/c16-11-3-1-6-15(10-11)21(17,18)12-4-5-13-14(9-12)20-8-2-7-19-13/h4-5,9,11,16H,1-3,6-8,10H2
InChIKeyGIBOHBXBFPLXOD-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.99
Rot. Bonds2

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol (PubChem CID 43394271) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
PubChem CID43394271
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(O)C1
InChIInChI=1S/C14H19NO5S/c16-11-3-1-6-15(10-11)21(17,18)12-4-5-13-14(9-12)20-8-2-7-19-13/h4-5,9,11,16H,1-3,6-8,10H2
InChIKeyGIBOHBXBFPLXOD-UHFFFAOYSA-N
XLogP0.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
CID 7130575
(3R)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidin-3-ol
CID 66291738
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
6-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 107225159
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-ol
CID 43394280
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine
CID 42947765
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182
5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine
CID 122259676
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
(3S)-1-(4-iodophenyl)sulfonylpiperidin-3-ol
CID 71654100

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol (CID 43394271) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(O)C1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol?
The InChIKey is GIBOHBXBFPLXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-11-3-1-6-15(10-11)21(17,18)12-4-5-13-14(9-12)20-8-2-7-19-13/h4-5,9,11,16H,1-3,6-8,10H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol has a molecular weight of 313.38 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 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-3-ol is sourced from PubChem (CID 43394271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).