1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid

C27H21Cl4N3O4S — CID 138621219

About 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid

1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid (PubChem CID 138621219) has the molecular formula C27H21Cl4N3O4S and a molecular weight of 625.36 g/mol. Its IUPAC name is 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid
• PubChem CID: 138621219
• Molecular Formula: C27H21Cl4N3O4S
• Molecular Weight: 625.36 g/mol
• Exact Mass: 623.00
• IUPAC Name: 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid
• SMILES: CC(c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(Cl)cc5Cl)n4)CC3)c(Cl)c2)cc1)S(=O)O
• InChI: InChI=1S/C27H21Cl4N3O4S/c1-14(39(36)37)16-4-2-15(3-5-16)10-23(35)32-18-12-21(30)24(22(31)13-18)27(8-9-27)26-33-25(38-34-26)19-7-6-17(28)11-20(19)29/h2-7,11-14H,8-10H2,1H3,(H,32,35)(H,36,37)
• InChIKey: OYVTVWHFCAVSFA-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.36
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid?

The IUPAC name of 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid (CID 138621219) is 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid.

What is the SMILES notation for 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid?

The canonical SMILES for 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid is CC(c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4noc(-c5ccc(Cl)cc5Cl)n4)CC3)c(Cl)c2)cc1)S(=O)O.

What is the InChIKey of 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid?

The InChIKey is OYVTVWHFCAVSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl4N3O4S/c1-14(39(36)37)16-4-2-15(3-5-16)10-23(35)32-18-12-21(30)24(22(31)13-18)27(8-9-27)26-33-25(38-34-26)19-7-6-17(28)11-20(19)29/h2-7,11-14H,8-10H2,1H3,(H,32,35)(H,36,37).

What are the key properties of 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid?

1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid has a molecular weight of 625.36 g/mol, XLogP of 7.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3,5-dichloro-4-[1-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinic acid is sourced from PubChem (CID 138621219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).