2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide

C24H35FN2O6S — CID 54657843

IUPAC2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1
InChIInChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20-,22-,23+/m0/s1
InChIKeyCDWYTZLAFHIRLQ-BAMDZGJYSA-N
MW498.62 g/mol
LogP2.21
Rot. Bonds6

About 2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide

2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide (PubChem CID 54657843) has the molecular formula C24H35FN2O6S and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide
PubChem CID54657843
Molecular FormulaC24H35FN2O6S
Molecular Weight498.62 g/mol
Exact Mass498.22
IUPAC Name2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1
InChIInChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20-,22-,23+/m0/s1
InChIKeyCDWYTZLAFHIRLQ-BAMDZGJYSA-N
XLogP2.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide?
The IUPAC name of 2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide (CID 54657843) is 2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide.
What is the SMILES notation for 2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide?
The canonical SMILES for 2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide is O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1.
What is the InChIKey of 2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide?
The InChIKey is CDWYTZLAFHIRLQ-BAMDZGJYSA-N. The full InChI is InChI=1S/C24H35FN2O6S/c25-18-6-9-21(10-7-18)34(30,31)27-14-19(28)15-32-16-23-22(27)11-8-20(33-23)12-24(29)26-13-17-4-2-1-3-5-17/h6-7,9-10,17,19-20,22-23,28H,1-5,8,11-16H2,(H,26,29)/t19-,20-,22-,23+/m0/s1.
What are the key properties of 2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide?
2-[(3S,6aS,8S,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-(cyclohexylmethyl)acetamide has a molecular weight of 498.62 g/mol, XLogP of 2.21, 6 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-(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-(cyclohexylmethyl)acetamide is sourced from PubChem (CID 54657843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).