2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide

C24H27Cl2FN2O6S — CID 54659161

IUPAC2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2FN2O6S/c25-20-7-1-15(9-21(20)26)11-28-24(31)10-18-4-8-22-23(35-18)14-34-13-17(30)12-29(22)36(32,33)19-5-2-16(27)3-6-19/h1-3,5-7,9,17-18,22-23,30H,4,8,10-14H2,(H,28,31)/t17-,18-,22+,23-/m0/s1
InChIKeyUOWBHWCQWGKIKE-JRSMBCBASA-N
MW561.46 g/mol
LogP3.14
Rot. Bonds6

About 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide

2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide (PubChem CID 54659161) has the molecular formula C24H27Cl2FN2O6S and a molecular weight of 561.46 g/mol. Its IUPAC name is 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide
PubChem CID54659161
Molecular FormulaC24H27Cl2FN2O6S
Molecular Weight561.46 g/mol
Exact Mass560.10
IUPAC Name2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide
SMILESO=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H27Cl2FN2O6S/c25-20-7-1-15(9-21(20)26)11-28-24(31)10-18-4-8-22-23(35-18)14-34-13-17(30)12-29(22)36(32,33)19-5-2-16(27)3-6-19/h1-3,5-7,9,17-18,22-23,30H,4,8,10-14H2,(H,28,31)/t17-,18-,22+,23-/m0/s1
InChIKeyUOWBHWCQWGKIKE-JRSMBCBASA-N
XLogP3.14
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide (CID 54659161) is 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide is O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide?
The InChIKey is UOWBHWCQWGKIKE-JRSMBCBASA-N. The full InChI is InChI=1S/C24H27Cl2FN2O6S/c25-20-7-1-15(9-21(20)26)11-28-24(31)10-18-4-8-22-23(35-18)14-34-13-17(30)12-29(22)36(32,33)19-5-2-16(27)3-6-19/h1-3,5-7,9,17-18,22-23,30H,4,8,10-14H2,(H,28,31)/t17-,18-,22+,23-/m0/s1.
What are the key properties of 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide?
2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide has a molecular weight of 561.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6aR,8S,10aR)-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-[(3,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 54659161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).