4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine

C16H23NO5S — CID 48629728

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC(C)(C)O1
InChIInChI=1S/C16H23NO5S/c1-12-10-17(11-16(2,3)22-12)23(18,19)13-5-6-14-15(9-13)21-8-4-7-20-14/h5-6,9,12H,4,7-8,10-11H2,1-3H3
InChIKeyLOSBINLLMGJFOU-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.04
Rot. Bonds2

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine (PubChem CID 48629728) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine
PubChem CID48629728
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC(C)(C)O1
InChIInChI=1S/C16H23NO5S/c1-12-10-17(11-16(2,3)22-12)23(18,19)13-5-6-14-15(9-13)21-8-4-7-20-14/h5-6,9,12H,4,7-8,10-11H2,1-3H3
InChIKeyLOSBINLLMGJFOU-UHFFFAOYSA-N
XLogP2.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline
CID 82843726
4-(benzenesulfonyl)-2,2,6-trimethylmorpholine
CID 47429979
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980536
4-(4-ethylsulfonylphenyl)sulfonyl-2,2,6-trimethylmorpholine
CID 48629637
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871439
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N,N-dimethylazetidin-3-amine
CID 154859885
N-ethyl-4-(2,2,6-trimethylmorpholin-4-yl)sulfonylaniline
CID 62157747
(2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine
CID 51957354
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
2,2,6-trimethyl-4-pyridin-3-ylsulfonylmorpholine
CID 47429920
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine
CID 42947765

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine (CID 48629728) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine is CC1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC(C)(C)O1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine?
The InChIKey is LOSBINLLMGJFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-12-10-17(11-16(2,3)22-12)23(18,19)13-5-6-14-15(9-13)21-8-4-7-20-14/h5-6,9,12H,4,7-8,10-11H2,1-3H3.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2,2,6-trimethylmorpholine has a molecular weight of 341.43 g/mol, XLogP of 2.04, 2 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)-2,2,6-trimethylmorpholine is sourced from PubChem (CID 48629728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).