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

C23H33N3O6S — CID 54654506

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

2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide (PubChem CID 54654506) has the molecular formula C23H33N3O6S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: 2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
• PubChem CID: 54654506
• Molecular Formula: C23H33N3O6S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.21
• IUPAC Name: 2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide
• SMILES: CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCCCC3)CC[C@@H]21
• InChI: InChI=1S/C23H33N3O6S/c1-26-19-10-9-17(13-22(27)24-15-6-4-3-5-7-15)32-21(19)14-31-20-11-8-16(25-33(2,29)30)12-18(20)23(26)28/h8,11-12,15,17,19,21,25H,3-7,9-10,13-14H2,1-2H3,(H,24,27)/t17-,19+,21+/m1/s1
• InChIKey: VOOHCFNIWPJMMM-LMNJBCLMSA-N
• XLogP: 2.28
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide (CID 54654506) is 2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide.

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

The canonical SMILES for 2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide is CN1C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@@H]2O[C@@H](CC(=O)NC3CCCCC3)CC[C@@H]21.

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

The InChIKey is VOOHCFNIWPJMMM-LMNJBCLMSA-N. The full InChI is InChI=1S/C23H33N3O6S/c1-26-19-10-9-17(13-22(27)24-15-6-4-3-5-7-15)32-21(19)14-31-20-11-8-16(25-33(2,29)30)12-18(20)23(26)28/h8,11-12,15,17,19,21,25H,3-7,9-10,13-14H2,1-2H3,(H,24,27)/t17-,19+,21+/m1/s1.

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

2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide has a molecular weight of 479.60 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aS,12aR)-8-(methanesulfonamido)-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 54654506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).