5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide

C21H14Cl3FN4O4S — CID 89219724

About 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide

5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide (PubChem CID 89219724) has the molecular formula C21H14Cl3FN4O4S and a molecular weight of 543.79 g/mol. Its IUPAC name is 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide
• PubChem CID: 89219724
• Molecular Formula: C21H14Cl3FN4O4S
• Molecular Weight: 543.79 g/mol
• Exact Mass: 541.98
• IUPAC Name: 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide
• SMILES: Nc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccc(Cl)c(S(N)(=O)=O)c4)o3)c2F)c1
• InChI: InChI=1S/C21H14Cl3FN4O4S/c22-12-7-13(26)9-14(8-12)32-20-16(24)4-1-10(19(20)25)6-18-28-29-21(33-18)11-2-3-15(23)17(5-11)34(27,30)31/h1-5,7-9H,6,26H2,(H2,27,30,31)
• InChIKey: BEHYQEFATHEIBR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 134.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.79
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide?

The IUPAC name of 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide (CID 89219724) is 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide.

What is the SMILES notation for 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide?

The canonical SMILES for 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide is Nc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3nnc(-c4ccc(Cl)c(S(N)(=O)=O)c4)o3)c2F)c1.

What is the InChIKey of 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide?

The InChIKey is BEHYQEFATHEIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3FN4O4S/c22-12-7-13(26)9-14(8-12)32-20-16(24)4-1-10(19(20)25)6-18-28-29-21(33-18)11-2-3-15(23)17(5-11)34(27,30)31/h1-5,7-9H,6,26H2,(H2,27,30,31).

What are the key properties of 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide?

5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide has a molecular weight of 543.79 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1,3,4-oxadiazol-2-yl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 89219724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).