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

C14H20N2O4S — CID 43362279

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCNCC1
InChIInChI=1S/C14H20N2O4S/c17-21(18,16-7-1-5-15-6-8-16)12-3-4-13-14(11-12)20-10-2-9-19-13/h3-4,11,15H,1-2,5-10H2
InChIKeyKHMXUALEBVGKGI-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.83
Rot. Bonds2

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane (PubChem CID 43362279) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
PubChem CID43362279
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCNCC1
InChIInChI=1S/C14H20N2O4S/c17-21(18,16-7-1-5-15-6-8-16)12-3-4-13-14(11-12)20-10-2-9-19-13/h3-4,11,15H,1-2,5-10H2
InChIKeyKHMXUALEBVGKGI-UHFFFAOYSA-N
XLogP0.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane
CID 98781188
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82098760
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980536
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
N-(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 25376332
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929368

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane (CID 43362279) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCNCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane?
The InChIKey is KHMXUALEBVGKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-21(18,16-7-1-5-15-6-8-16)12-3-4-13-14(11-12)20-10-2-9-19-13/h3-4,11,15H,1-2,5-10H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane has a molecular weight of 312.39 g/mol, XLogP of 0.83, 2 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)-1,4-diazepane is sourced from PubChem (CID 43362279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).