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

C25H31ClN2O6S — CID 54658042

IUPAC2-[(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
SMILESCc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21
InChIInChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20+,22-,23+/m0/s1
InChIKeyJLFHHDVKVXKGLO-PABCKOPISA-N
MW523.05 g/mol
LogP2.65
Rot. Bonds6

About 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

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 (PubChem CID 54658042) has the molecular formula C25H31ClN2O6S and a molecular weight of 523.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID54658042
Molecular FormulaC25H31ClN2O6S
Molecular Weight523.05 g/mol
Exact Mass522.16
IUPAC Name2-[(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
SMILESCc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21
InChIInChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20+,22-,23+/m0/s1
InChIKeyJLFHHDVKVXKGLO-PABCKOPISA-N
XLogP2.65
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.05
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1S(=O)(=O)N1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NCc3ccccc3Cl)CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is JLFHHDVKVXKGLO-PABCKOPISA-N. The full InChI is InChI=1S/C25H31ClN2O6S/c1-17-6-2-5-9-24(17)35(31,32)28-14-19(29)15-33-16-23-22(28)11-10-20(34-23)12-25(30)27-13-18-7-3-4-8-21(18)26/h2-9,19-20,22-23,29H,10-16H2,1H3,(H,27,30)/t19-,20+,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 523.05 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54658042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).