[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

C25H26ClF2N3O7S — CID 58916391

About [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (PubChem CID 58916391) has the molecular formula C25H26ClF2N3O7S and a molecular weight of 586.01 g/mol. Its IUPAC name is [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
• PubChem CID: 58916391
• Molecular Formula: C25H26ClF2N3O7S
• Molecular Weight: 586.01 g/mol
• Exact Mass: 585.11
• IUPAC Name: [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
• SMILES: C[C@@H]1CO[C@@](O)(c2cc(F)cc(F)c2)[C@H](C)N1COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
• InChI: InChI=1S/C25H26ClF2N3O7S/c1-14-12-38-25(33,16-6-17(27)8-18(28)7-16)15(2)31(14)13-37-24(32)20-9-23(39(29,34)35)21(26)10-22(20)30-11-19-4-3-5-36-19/h3-10,14-15,30,33H,11-13H2,1-2H3,(H2,29,34,35)/t14-,15+,25-/m1/s1
• InChIKey: OTWOZQJOOFXKLM-OKXMYEFYSA-N
• XLogP: 3.54
• TPSA: 144.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.01
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

The IUPAC name of [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (CID 58916391) is [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

What is the SMILES notation for [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

The canonical SMILES for [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is C[C@@H]1CO[C@@](O)(c2cc(F)cc(F)c2)[C@H](C)N1COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.

What is the InChIKey of [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

The InChIKey is OTWOZQJOOFXKLM-OKXMYEFYSA-N. The full InChI is InChI=1S/C25H26ClF2N3O7S/c1-14-12-38-25(33,16-6-17(27)8-18(28)7-16)15(2)31(14)13-37-24(32)20-9-23(39(29,34)35)21(26)10-22(20)30-11-19-4-3-5-36-19/h3-10,14-15,30,33H,11-13H2,1-2H3,(H2,29,34,35)/t14-,15+,25-/m1/s1.

What are the key properties of [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate has a molecular weight of 586.01 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 58916391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).