1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane

C20H30N2O4S — CID 50848210

IUPAC1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C20H30N2O4S/c23-27(24,18-5-6-19-20(15-18)26-14-13-25-19)22-11-7-17(8-12-22)16-21-9-3-1-2-4-10-21/h5-6,15,17H,1-4,7-14,16H2
InChIKeyBEBSGELAMHXWBM-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.73
Rot. Bonds4

About 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane

1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane (PubChem CID 50848210) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane
PubChem CID50848210
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C20H30N2O4S/c23-27(24,18-5-6-19-20(15-18)26-14-13-25-19)22-11-7-17(8-12-22)16-21-9-3-1-2-4-10-21/h5-6,15,17H,1-4,7-14,16H2
InChIKeyBEBSGELAMHXWBM-UHFFFAOYSA-N
XLogP2.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929368
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(pyrazol-1-ylmethyl)piperidine
CID 71781189
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
1-(3,4-dimethylphenyl)sulfonyl-4-(piperidin-1-ylmethyl)piperidine
CID 46287318
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine
CID 1129609
1-cycloheptyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 43816542
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 115744951

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane?
The IUPAC name of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane (CID 50848210) is 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane?
The canonical SMILES for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane?
The InChIKey is BEBSGELAMHXWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c23-27(24,18-5-6-19-20(15-18)26-14-13-25-19)22-11-7-17(8-12-22)16-21-9-3-1-2-4-10-21/h5-6,15,17H,1-4,7-14,16H2.
What are the key properties of 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane?
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane has a molecular weight of 394.54 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane is sourced from PubChem (CID 50848210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).