2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide

C25H30ClN3O7S — CID 54654969

About 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 54654969) has the molecular formula C25H30ClN3O7S and a molecular weight of 552.05 g/mol. Its IUPAC name is 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
• PubChem CID: 54654969
• Molecular Formula: C25H30ClN3O7S
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.15
• IUPAC Name: 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide
• SMILES: COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1
• InChI: InChI=1S/C25H30ClN3O7S/c1-29-21-9-6-18(14-24(30)27-11-12-34-2)36-23(21)15-35-22-10-5-17(13-20(22)25(29)31)28-37(32,33)19-7-3-16(26)4-8-19/h3-5,7-8,10,13,18,21,23,28H,6,9,11-12,14-15H2,1-2H3,(H,27,30)/t18-,21-,23-/m1/s1
• InChIKey: LXVVTJIZWLYICJ-JMUQELJHSA-N
• XLogP: 2.67
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide?

The IUPAC name of 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide (CID 54654969) is 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide.

What is the SMILES notation for 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide?

The canonical SMILES for 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N2C)O1.

What is the InChIKey of 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide?

The InChIKey is LXVVTJIZWLYICJ-JMUQELJHSA-N. The full InChI is InChI=1S/C25H30ClN3O7S/c1-29-21-9-6-18(14-24(30)27-11-12-34-2)36-23(21)15-35-22-10-5-17(13-20(22)25(29)31)28-37(32,33)19-7-3-16(26)4-8-19/h3-5,7-8,10,13,18,21,23,28H,6,9,11-12,14-15H2,1-2H3,(H,27,30)/t18-,21-,23-/m1/s1.

What are the key properties of 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide?

2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 552.05 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,12aS)-8-[(4-chlorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 54654969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).