[4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

C28H30ClF2N3O8S — CID 69129276

About [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

[4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (PubChem CID 69129276) has the molecular formula C28H30ClF2N3O8S and a molecular weight of 642.08 g/mol. Its IUPAC name is [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
• PubChem CID: 69129276
• Molecular Formula: C28H30ClF2N3O8S
• Molecular Weight: 642.08 g/mol
• Exact Mass: 641.14
• IUPAC Name: [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
• SMILES: CCN(C(=O)c1cc(F)cc(F)c1)[C@H](C)COC(=O)CCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1
• InChI: InChI=1S/C28H30ClF2N3O8S/c1-3-34(27(36)18-10-19(30)12-20(31)11-18)17(2)16-42-26(35)7-5-9-41-28(37)22-13-25(43(32,38)39)23(29)14-24(22)33-15-21-6-4-8-40-21/h4,6,8,10-14,17,33H,3,5,7,9,15-16H2,1-2H3,(H2,32,38,39)/t17-/m1/s1
• InChIKey: CRVMOWDBBIEBLI-QGZVFWFLSA-N
• XLogP: 4.50
• TPSA: 158.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.08
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

The IUPAC name of [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (CID 69129276) is [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

What is the SMILES notation for [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

The canonical SMILES for [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is CCN(C(=O)c1cc(F)cc(F)c1)[C@H](C)COC(=O)CCCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.

What is the InChIKey of [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

The InChIKey is CRVMOWDBBIEBLI-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H30ClF2N3O8S/c1-3-34(27(36)18-10-19(30)12-20(31)11-18)17(2)16-42-26(35)7-5-9-41-28(37)22-13-25(43(32,38)39)23(29)14-24(22)33-15-21-6-4-8-40-21/h4,6,8,10-14,17,33H,3,5,7,9,15-16H2,1-2H3,(H2,32,38,39)/t17-/m1/s1.

What are the key properties of [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

[4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate has a molecular weight of 642.08 g/mol, XLogP of 4.50, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 69129276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).