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

C18H25ClN2O6S — CID 53382796

IUPAC2-[(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
SMILESCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1
InChIInChI=1S/C18H25ClN2O6S/c1-20-18(23)8-13-6-7-15-16(27-13)11-26-10-12(22)9-21(15)28(24,25)17-5-3-2-4-14(17)19/h2-5,12-13,15-16,22H,6-11H2,1H3,(H,20,23)/t12-,13+,15-,16+/m1/s1
InChIKeyVNKPIXQPVYVBER-CLWVCHIJSA-N
MW432.93 g/mol
LogP0.77
Rot. Bonds4

About 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

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 (PubChem CID 53382796) has the molecular formula C18H25ClN2O6S and a molecular weight of 432.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID53382796
Molecular FormulaC18H25ClN2O6S
Molecular Weight432.93 g/mol
Exact Mass432.11
IUPAC Name2-[(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
SMILESCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1
InChIInChI=1S/C18H25ClN2O6S/c1-20-18(23)8-13-6-7-15-16(27-13)11-26-10-12(22)9-21(15)28(24,25)17-5-3-2-4-14(17)19/h2-5,12-13,15-16,22H,6-11H2,1H3,(H,20,23)/t12-,13+,15-,16+/m1/s1
InChIKeyVNKPIXQPVYVBER-CLWVCHIJSA-N
XLogP0.77
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-ethyl-2-[(2S,5R,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641626
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54658042
2-[(3S,6aR,8R,10aR)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 54658045
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
2-[(3S,6aR,8R,10aR)-1-(benzenesulfonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(cyclohexylmethyl)acetamide
CID 54659512
2-[(3R,6aS,8R,10aS)-1-(4-fluorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 54659718
N-ethyl-2-[(2S,5R,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 53382672
2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide
CID 54639613
2-[(2R,5S,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide
CID 54639614
2-[(2R,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide
CID 54639615
2-[(2S,5S,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide
CID 54639616
2-[(2S,5S,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)-2-oxanyl]-N,N-dimethylacetamide
CID 54639617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1.
What is the InChIKey of 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?
The InChIKey is VNKPIXQPVYVBER-CLWVCHIJSA-N. The full InChI is InChI=1S/C18H25ClN2O6S/c1-20-18(23)8-13-6-7-15-16(27-13)11-26-10-12(22)9-21(15)28(24,25)17-5-3-2-4-14(17)19/h2-5,12-13,15-16,22H,6-11H2,1H3,(H,20,23)/t12-,13+,15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 432.93 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53382796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).