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

C15H19NO6S — CID 45475737

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO6S/c17-15(18)12-4-1-2-7-16(12)23(19,20)11-5-6-13-14(10-11)22-9-3-8-21-13/h5-6,10,12H,1-4,7-9H2,(H,17,18)
InChIKeyFZSONZPSNUAVQS-UHFFFAOYSA-N
MW341.39 g/mol
LogP1.48
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid (PubChem CID 45475737) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
PubChem CID45475737
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO6S/c17-15(18)12-4-1-2-7-16(12)23(19,20)11-5-6-13-14(10-11)22-9-3-8-21-13/h5-6,10,12H,1-4,7-9H2,(H,17,18)
InChIKeyFZSONZPSNUAVQS-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-amine
CID 43146942
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492
(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 2424187
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-yl]ethanamine
CID 119965358
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 2440835
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 92887723

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid (CID 45475737) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid?
The InChIKey is FZSONZPSNUAVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c17-15(18)12-4-1-2-7-16(12)23(19,20)11-5-6-13-14(10-11)22-9-3-8-21-13/h5-6,10,12H,1-4,7-9H2,(H,17,18).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 1.48, 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-2-carboxylic acid is sourced from PubChem (CID 45475737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).