1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate

C27H21ClF2N3O4S- — CID 138621318

About 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate

1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate (PubChem CID 138621318) has the molecular formula C27H21ClF2N3O4S- and a molecular weight of 557.00 g/mol. Its IUPAC name is 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate.

Molecular Properties

• Compound Name: 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
• PubChem CID: 138621318
• Molecular Formula: C27H21ClF2N3O4S-
• Molecular Weight: 557.00 g/mol
• Exact Mass: 556.09
• IUPAC Name: 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
• SMILES: CC(c1ccc(CC(=O)Nc2cc(F)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1)S(=O)[O-]
• InChI: InChI=1S/C27H22ClF2N3O4S/c1-15(38(35)36)17-4-2-16(3-5-17)12-23(34)31-20-13-21(28)24(22(30)14-20)27(10-11-27)26-32-25(37-33-26)18-6-8-19(29)9-7-18/h2-9,13-15H,10-12H2,1H3,(H,31,34)(H,35,36)/p-1
• InChIKey: ACMHATWDPHJITF-UHFFFAOYSA-M
• XLogP: 5.87
• TPSA: 108.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.00
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?

The IUPAC name of 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate (CID 138621318) is 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate.

What is the SMILES notation for 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?

The canonical SMILES for 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate is CC(c1ccc(CC(=O)Nc2cc(F)c(C3(c4noc(-c5ccc(F)cc5)n4)CC3)c(Cl)c2)cc1)S(=O)[O-].

What is the InChIKey of 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?

The InChIKey is ACMHATWDPHJITF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22ClF2N3O4S/c1-15(38(35)36)17-4-2-16(3-5-17)12-23(34)31-20-13-21(28)24(22(30)14-20)27(10-11-27)26-32-25(37-33-26)18-6-8-19(29)9-7-18/h2-9,13-15H,10-12H2,1H3,(H,31,34)(H,35,36)/p-1.

What are the key properties of 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate?

1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate has a molecular weight of 557.00 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-chloro-5-fluoro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate is sourced from PubChem (CID 138621318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).