[4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

C28H29ClF3N3O8S — CID 140516733

About [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

[4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (PubChem CID 140516733) has the molecular formula C28H29ClF3N3O8S and a molecular weight of 660.07 g/mol. Its IUPAC name is [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
• PubChem CID: 140516733
• Molecular Formula: C28H29ClF3N3O8S
• Molecular Weight: 660.07 g/mol
• Exact Mass: 659.13
• IUPAC Name: [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
• SMILES: CC(COC(=O)C(F)CCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1)NC(C)C(=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C28H29ClF3N3O8S/c1-15(35-16(2)26(36)17-8-18(30)10-19(31)9-17)14-43-28(38)23(32)5-7-42-27(37)21-11-25(44(33,39)40)22(29)12-24(21)34-13-20-4-3-6-41-20/h3-4,6,8-12,15-16,23,34-35H,5,7,13-14H2,1-2H3,(H2,33,39,40)
• InChIKey: PBSYKKBUWOLVSK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 167.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.07
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

The IUPAC name of [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (CID 140516733) is [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

What is the SMILES notation for [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

The canonical SMILES for [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is CC(COC(=O)C(F)CCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1)NC(C)C(=O)c1cc(F)cc(F)c1.

What is the InChIKey of [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

The InChIKey is PBSYKKBUWOLVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O8S/c1-15(35-16(2)26(36)17-8-18(30)10-19(31)9-17)14-43-28(38)23(32)5-7-42-27(37)21-11-25(44(33,39)40)22(29)12-24(21)34-13-20-4-3-6-41-20/h3-4,6,8-12,15-16,23,34-35H,5,7,13-14H2,1-2H3,(H2,33,39,40).

What are the key properties of [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?

[4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate has a molecular weight of 660.07 g/mol, XLogP of 4.15, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 140516733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).