1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid

C15H19NO6S — CID 3792813

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C15H19NO6S/c17-15(18)11-4-6-16(7-5-11)23(19,20)12-2-3-13-14(10-12)22-9-1-8-21-13/h2-3,10-11H,1,4-9H2,(H,17,18)
InChIKeyAZEWYWODSHSGGT-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.33
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 3792813) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid
PubChem CID3792813
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C15H19NO6S/c17-15(18)11-4-6-16(7-5-11)23(19,20)12-2-3-13-14(10-12)22-9-1-8-21-13/h2-3,10-11H,1,4-9H2,(H,17,18)
InChIKeyAZEWYWODSHSGGT-UHFFFAOYSA-N
XLogP1.33
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid (CID 3792813) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is AZEWYWODSHSGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c17-15(18)11-4-6-16(7-5-11)23(19,20)12-2-3-13-14(10-12)22-9-1-8-21-13/h2-3,10-11H,1,4-9H2,(H,17,18).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 1.33, 3 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)piperidine-4-carboxylic acid is sourced from PubChem (CID 3792813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).