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

C29H32ClF2N3O9S — CID 58916388

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

[4-[[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (PubChem CID 58916388) has the molecular formula C29H32ClF2N3O9S and a molecular weight of 672.10 g/mol. Its IUPAC name is [4-[[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [4-[[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
• PubChem CID: 58916388
• Molecular Formula: C29H32ClF2N3O9S
• Molecular Weight: 672.10 g/mol
• Exact Mass: 671.15
• IUPAC Name: [4-[[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methoxy]-4-oxobutyl] 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)CCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
• InChI: InChI=1S/C29H32ClF2N3O9S/c1-17-15-44-29(38,19-9-20(31)11-21(32)10-19)18(2)35(17)16-43-27(36)6-4-8-42-28(37)23-12-26(45(33,39)40)24(30)13-25(23)34-14-22-5-3-7-41-22/h3,5,7,9-13,17-18,34,38H,4,6,8,14-16H2,1-2H3,(H2,33,39,40)/t17-,18+,29-/m1/s1
• InChIKey: RQVGOZPOGMEXHQ-UOSLOYJQSA-N
• XLogP: 3.86
• TPSA: 170.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.10
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (CID 58916388) is [4-[[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

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

The canonical SMILES for [4-[[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methoxy]-4-oxobutyl] 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)CCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.

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

The InChIKey is RQVGOZPOGMEXHQ-UOSLOYJQSA-N. The full InChI is InChI=1S/C29H32ClF2N3O9S/c1-17-15-44-29(38,19-9-20(31)11-21(32)10-19)18(2)35(17)16-43-27(36)6-4-8-42-28(37)23-12-26(45(33,39)40)24(30)13-25(23)34-14-22-5-3-7-41-22/h3,5,7,9-13,17-18,34,38H,4,6,8,14-16H2,1-2H3,(H2,33,39,40)/t17-,18+,29-/m1/s1.

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

[4-[[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate has a molecular weight of 672.10 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,3S,5R)-2-(3,5-difluorophenyl)-2-hydroxy-3,5-dimethylmorpholin-4-yl]methoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 58916388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).