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

C15H20FNO4S — CID 155976813

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(CF)CC1
InChIInChI=1S/C15H20FNO4S/c16-11-12-4-6-17(7-5-12)22(18,19)13-2-3-14-15(10-13)21-9-1-8-20-14/h2-3,10,12H,1,4-9,11H2
InChIKeyQIFMAFKRXOXANY-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.22
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine (PubChem CID 155976813) 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)-4-(fluoromethyl)piperidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine
PubChem CID155976813
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(CF)CC1
InChIInChI=1S/C15H20FNO4S/c16-11-12-4-6-17(7-5-12)22(18,19)13-2-3-14-15(10-13)21-9-1-8-20-14/h2-3,10,12H,1,4-9,11H2
InChIKeyQIFMAFKRXOXANY-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine (CID 155976813) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(CF)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine?
The InChIKey is QIFMAFKRXOXANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c16-11-12-4-6-17(7-5-12)22(18,19)13-2-3-14-15(10-13)21-9-1-8-20-14/h2-3,10,12H,1,4-9,11H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(fluoromethyl)piperidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(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)-4-(fluoromethyl)piperidine is sourced from PubChem (CID 155976813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).