2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine

C20H24N2O5S — CID 131939168

IUPAC2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(OCc2ccccn2)C1
InChIInChI=1S/C20H24N2O5S/c23-28(24,18-7-8-19-20(13-18)26-12-4-11-25-19)22-10-3-6-17(14-22)27-15-16-5-1-2-9-21-16/h1-2,5,7-9,13,17H,3-4,6,10-12,14-15H2
InChIKeyDZZJTNMCDJHTEC-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.61
Rot. Bonds5

About 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine

2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine (PubChem CID 131939168) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine.

Molecular Properties

Compound Name2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine
PubChem CID131939168
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(OCc2ccccn2)C1
InChIInChI=1S/C20H24N2O5S/c23-28(24,18-7-8-19-20(13-18)26-12-4-11-25-19)22-10-3-6-17(14-22)27-15-16-5-1-2-9-21-16/h1-2,5,7-9,13,17H,3-4,6,10-12,14-15H2
InChIKeyDZZJTNMCDJHTEC-UHFFFAOYSA-N
XLogP2.61
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]oxymethyl]pyridine
CID 97018217
5,7-dimethyl-4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 131912188
5-chloro-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxypyrimidine
CID 122259676
2-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxymethyl]pyridine
CID 71846469
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]oxymethyl]pyridine
CID 131944267
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258128
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
3-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-yl]oxypyridine
CID 122248138
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 30261453

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine?
The IUPAC name of 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine (CID 131939168) is 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine.
What is the SMILES notation for 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine?
The canonical SMILES for 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(OCc2ccccn2)C1.
What is the InChIKey of 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine?
The InChIKey is DZZJTNMCDJHTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c23-28(24,18-7-8-19-20(13-18)26-12-4-11-25-19)22-10-3-6-17(14-22)27-15-16-5-1-2-9-21-16/h1-2,5,7-9,13,17H,3-4,6,10-12,14-15H2.
What are the key properties of 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine?
2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine has a molecular weight of 404.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-yl]oxymethyl]pyridine is sourced from PubChem (CID 131939168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).