2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid

C22H23FN2O7S — CID 54654630

About 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid

2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid (PubChem CID 54654630) has the molecular formula C22H23FN2O7S and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
• PubChem CID: 54654630
• Molecular Formula: C22H23FN2O7S
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.12
• IUPAC Name: 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid
• SMILES: CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21
• InChI: InChI=1S/C22H23FN2O7S/c1-25-18-7-6-15(11-21(26)27)32-20(18)12-31-19-8-5-14(10-17(19)22(25)28)24-33(29,30)16-4-2-3-13(23)9-16/h2-5,8-10,15,18,20,24H,6-7,11-12H2,1H3,(H,26,27)/t15-,18-,20+/m1/s1
• InChIKey: BDCSYBKHYWASFD-ZTNFWEORSA-N
• XLogP: 2.48
• TPSA: 122.24 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	478.50
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid (CID 54654630) is 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid is CN1C(=O)c2cc(NS(=O)(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21.

What is the InChIKey of 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

The InChIKey is BDCSYBKHYWASFD-ZTNFWEORSA-N. The full InChI is InChI=1S/C22H23FN2O7S/c1-25-18-7-6-15(11-21(26)27)32-20(18)12-31-19-8-5-14(10-17(19)22(25)28)24-33(29,30)16-4-2-3-13(23)9-16/h2-5,8-10,15,18,20,24H,6-7,11-12H2,1H3,(H,26,27)/t15-,18-,20+/m1/s1.

What are the key properties of 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid?

2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid has a molecular weight of 478.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4aR,12aR)-8-[(3-fluorophenyl)sulfonylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid is sourced from PubChem (CID 54654630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).