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

C15H20FNO4S — CID 155976818

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(CF)C1
InChIInChI=1S/C15H20FNO4S/c16-10-12-3-1-6-17(11-12)22(18,19)13-4-5-14-15(9-13)21-8-2-7-20-14/h4-5,9,12H,1-3,6-8,10-11H2
InChIKeyDMGXSJXBOFOSFH-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.22
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine (PubChem CID 155976818) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine
PubChem CID155976818
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(CF)C1
InChIInChI=1S/C15H20FNO4S/c16-10-12-3-1-6-17(11-12)22(18,19)13-4-5-14-15(9-13)21-8-2-7-20-14/h4-5,9,12H,1-3,6-8,10-11H2
InChIKeyDMGXSJXBOFOSFH-UHFFFAOYSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine (CID 155976818) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(CF)C1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine?
The InChIKey is DMGXSJXBOFOSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c16-10-12-3-1-6-17(11-12)22(18,19)13-4-5-14-15(9-13)21-8-2-7-20-14/h4-5,9,12H,1-3,6-8,10-11H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine has a molecular weight of 329.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-(fluoromethyl)piperidine is sourced from PubChem (CID 155976818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).