N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C27H21Cl3FN3O4S — CID 134179745

About N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 134179745) has the molecular formula C27H21Cl3FN3O4S and a molecular weight of 608.91 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
• PubChem CID: 134179745
• Molecular Formula: C27H21Cl3FN3O4S
• Molecular Weight: 608.91 g/mol
• Exact Mass: 607.03
• IUPAC Name: N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
• SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4nc(-c5ccc(F)c(Cl)c5)no4)CC3)c(Cl)c2)cc1
• InChI: InChI=1S/C27H21Cl3FN3O4S/c1-2-39(36,37)18-6-3-15(4-7-18)11-23(35)32-17-13-20(29)24(21(30)14-17)27(9-10-27)26-33-25(34-38-26)16-5-8-22(31)19(28)12-16/h3-8,12-14H,2,9-11H2,1H3,(H,32,35)
• InChIKey: HEWMLSGDBLILSJ-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 102.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.91
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?

The IUPAC name of N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 134179745) is N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

What is the SMILES notation for N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?

The canonical SMILES for N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(C3(c4nc(-c5ccc(F)c(Cl)c5)no4)CC3)c(Cl)c2)cc1.

What is the InChIKey of N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?

The InChIKey is HEWMLSGDBLILSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3FN3O4S/c1-2-39(36,37)18-6-3-15(4-7-18)11-23(35)32-17-13-20(29)24(21(30)14-17)27(9-10-27)26-33-25(34-38-26)16-5-8-22(31)19(28)12-16/h3-8,12-14H,2,9-11H2,1H3,(H,32,35).

What are the key properties of N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?

N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 608.91 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dichloro-4-[1-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 134179745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).