2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide

C19H27FN2O6S — CID 54659090

IUPAC2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1
InChIInChI=1S/C19H27FN2O6S/c1-2-21-19(24)9-14-7-8-16-17(28-14)12-27-11-13(23)10-22(16)29(25,26)18-6-4-3-5-15(18)20/h3-6,13-14,16-17,23H,2,7-12H2,1H3,(H,21,24)/t13-,14-,16-,17+/m0/s1
InChIKeyXMJLQMJHIQSDLW-NXNVCVFFSA-N
MW430.50 g/mol
LogP0.65
Rot. Bonds5

About 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide

2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide (PubChem CID 54659090) has the molecular formula C19H27FN2O6S and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
PubChem CID54659090
Molecular FormulaC19H27FN2O6S
Molecular Weight430.50 g/mol
Exact Mass430.16
IUPAC Name2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1
InChIInChI=1S/C19H27FN2O6S/c1-2-21-19(24)9-14-7-8-16-17(28-14)12-27-11-13(23)10-22(16)29(25,26)18-6-4-3-5-15(18)20/h3-6,13-14,16-17,23H,2,7-12H2,1H3,(H,21,24)/t13-,14-,16-,17+/m0/s1
InChIKeyXMJLQMJHIQSDLW-NXNVCVFFSA-N
XLogP0.65
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide with MolForge

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Related Compounds

N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-oxanecarboxamide
CID 54639172
2-[(2S,3R,4S,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40777821
2-[(2S,5S,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetic acid methyl ester
CID 53382571
methyl 2-[(2S,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382589
methyl 2-[(2S,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 53382614
2-[(2S,5S,6S)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 53382654
2-cyclopropyl-N-[(2S,3R,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]acetamide
CID 53382741
2-[(3R,6aR,8S,10aR)-1-(2-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-methylacetamide
CID 53382796
N-[(2R,3R,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-2-(4-morpholinyl)acetamide
CID 54639370
N-cyclobutyl-2-[(2R,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)-2-oxanyl]acetamide
CID 54640227
3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-oxanyl]benzenesulfonamide
CID 54640251
2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N-[2-(1-piperidinyl)ethyl]acetamide
CID 54640286

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide?
The IUPAC name of 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide (CID 54659090) is 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2F)O1.
What is the InChIKey of 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide?
The InChIKey is XMJLQMJHIQSDLW-NXNVCVFFSA-N. The full InChI is InChI=1S/C19H27FN2O6S/c1-2-21-19(24)9-14-7-8-16-17(28-14)12-27-11-13(23)10-22(16)29(25,26)18-6-4-3-5-15(18)20/h3-6,13-14,16-17,23H,2,7-12H2,1H3,(H,21,24)/t13-,14-,16-,17+/m0/s1.
What are the key properties of 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide?
2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide has a molecular weight of 430.50 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6aS,8S,10aS)-1-(2-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-ethylacetamide is sourced from PubChem (CID 54659090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).