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

C15H21NO5S — CID 42947765

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine
SMILESCCC1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CCO1
InChIInChI=1S/C15H21NO5S/c1-2-12-11-16(6-9-19-12)22(17,18)13-4-5-14-15(10-13)21-8-3-7-20-14/h4-5,10,12H,2-3,6-9,11H2,1H3
InChIKeyJXCDPOKSTRGOMW-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.65
Rot. Bonds3

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine (PubChem CID 42947765) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine
PubChem CID42947765
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine
SMILESCCC1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CCO1
InChIInChI=1S/C15H21NO5S/c1-2-12-11-16(6-9-19-12)22(17,18)13-4-5-14-15(10-13)21-8-3-7-20-14/h4-5,10,12H,2-3,6-9,11H2,1H3
InChIKeyJXCDPOKSTRGOMW-UHFFFAOYSA-N
XLogP1.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromo-3-fluorophenyl)sulfonyl-2-ethylmorpholine
CID 113242547
3-(2-ethylmorpholin-4-yl)sulfonylaniline
CID 43562350
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-(4-ethylphenyl)morpholine
CID 110364061
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43562909
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
(2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine
CID 51957354
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980536
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
3-[4-(2-ethylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60845292

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine (CID 42947765) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine is CCC1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CCO1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine?
The InChIKey is JXCDPOKSTRGOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-2-12-11-16(6-9-19-12)22(17,18)13-4-5-14-15(10-13)21-8-3-7-20-14/h4-5,10,12H,2-3,6-9,11H2,1H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine has a molecular weight of 327.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine is sourced from PubChem (CID 42947765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).