2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione

C18H22N2O5S — CID 110312722

IUPAC2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCOC2CCCCC21
InChIInChI=1S/C18H22N2O5S/c21-17-13-5-1-2-6-14(13)18(22)19(17)10-12-26(23,24)20-9-11-25-16-8-4-3-7-15(16)20/h1-2,5-6,15-16H,3-4,7-12H2
InChIKeyCEJXSKOGLASSFQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.26
Rot. Bonds4

About 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione

2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione (PubChem CID 110312722) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione
PubChem CID110312722
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCOC2CCCCC21
InChIInChI=1S/C18H22N2O5S/c21-17-13-5-1-2-6-14(13)18(22)19(17)10-12-26(23,24)20-9-11-25-16-8-4-3-7-15(16)20/h1-2,5-6,15-16H,3-4,7-12H2
InChIKeyCEJXSKOGLASSFQ-UHFFFAOYSA-N
XLogP1.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-methyl-1,3-oxazolidin-3-yl)sulfonyl]ethyl]isoindole-1,3-dione
CID 110740221
4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 52985796
2-(2-pyrrolidin-1-ylsulfonylethyl)isoindole-1,3-dione
CID 17422099
4-[(2-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314594
4-[(4-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314596
2-[2-(3-methylpiperidin-1-yl)sulfonylethyl]isoindole-1,3-dione
CID 16811271
2-[2-[2-[(2R)-2-ethylpiperidin-1-yl]sulfonylethoxy]ethyl]isoindole-1,3-dione
CID 124888601
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]isoindole-1,3-dione
CID 11930918
N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
CID 23005465
1-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]piperidine-4-carboxamide
CID 110678594
1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122068613
4-(2-chlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 47256567

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione (CID 110312722) is 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCOC2CCCCC21.
What is the InChIKey of 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione?
The InChIKey is CEJXSKOGLASSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c21-17-13-5-1-2-6-14(13)18(22)19(17)10-12-26(23,24)20-9-11-25-16-8-4-3-7-15(16)20/h1-2,5-6,15-16H,3-4,7-12H2.
What are the key properties of 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione?
2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione has a molecular weight of 378.45 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 110312722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).