2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C28H25Cl2FN4O7S — CID 67378085

About 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 67378085) has the molecular formula C28H25Cl2FN4O7S and a molecular weight of 651.50 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• PubChem CID: 67378085
• Molecular Formula: C28H25Cl2FN4O7S
• Molecular Weight: 651.50 g/mol
• Exact Mass: 650.08
• IUPAC Name: 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NS(=O)(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3F)no2)cc1
• InChI: InChI=1S/C28H25Cl2FN4O7S/c1-28(2,3)41-27(38)32-17-10-8-16(9-11-17)25-33-24(34-42-25)18-12-7-15(13-21(18)31)14-22(26(36)37)35-43(39,40)23-19(29)5-4-6-20(23)30/h4-13,22,35H,14H2,1-3H3,(H,32,38)(H,36,37)
• InChIKey: QABSNFMDBCQNAL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 160.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.50
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 67378085) is 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is CC(C)(C)OC(=O)Nc1ccc(-c2nc(-c3ccc(CC(NS(=O)(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3F)no2)cc1.

What is the InChIKey of 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

The InChIKey is QABSNFMDBCQNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O7S/c1-28(2,3)41-27(38)32-17-10-8-16(9-11-17)25-33-24(34-42-25)18-12-7-15(13-21(18)31)14-22(26(36)37)35-43(39,40)23-19(29)5-4-6-20(23)30/h4-13,22,35H,14H2,1-3H3,(H,32,38)(H,36,37).

What are the key properties of 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?

2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 651.50 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[3-fluoro-4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 67378085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).