1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one

C17H23NO4S — CID 110312366

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCOC2CCCCC21
InChIInChI=1S/C17H23NO4S/c19-17(10-13-23(20,21)14-6-2-1-3-7-14)18-11-12-22-16-9-5-4-8-15(16)18/h1-3,6-7,15-16H,4-5,8-13H2
InChIKeyXRGCTAWQQGWHFL-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.02
Rot. Bonds4

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one (PubChem CID 110312366) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one
PubChem CID110312366
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCOC2CCCCC21
InChIInChI=1S/C17H23NO4S/c19-17(10-13-23(20,21)14-6-2-1-3-7-14)18-11-12-22-16-9-5-4-8-15(16)18/h1-3,6-7,15-16H,4-5,8-13H2
InChIKeyXRGCTAWQQGWHFL-UHFFFAOYSA-N
XLogP2.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-5-phenylpentane-1,5-dione
CID 135103785
N-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]benzamide
CID 94823341
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]benzamide
CID 51094939
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one
CID 110633948
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
4-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]benzoic acid
CID 125148045
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-ethylsulfonylphenyl)methanone
CID 52655582
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110633932
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 71893125
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one (CID 110312366) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one?
The InChIKey is XRGCTAWQQGWHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c19-17(10-13-23(20,21)14-6-2-1-3-7-14)18-11-12-22-16-9-5-4-8-15(16)18/h1-3,6-7,15-16H,4-5,8-13H2.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one has a molecular weight of 337.44 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(benzenesulfonyl)propan-1-one is sourced from PubChem (CID 110312366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).