N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide

C23H24ClF4N5O2S — CID 145239246

About N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide (PubChem CID 145239246) has the molecular formula C23H24ClF4N5O2S and a molecular weight of 545.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide
• PubChem CID: 145239246
• Molecular Formula: C23H24ClF4N5O2S
• Molecular Weight: 545.99 g/mol
• Exact Mass: 545.13
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide
• SMILES: CN1CCN(CCS(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccc(F)c(Cl)c2)CC1
• InChI: InChI=1S/C23H24ClF4N5O2S/c1-31-6-8-32(9-7-31)10-11-36(34)33(17-4-5-19(25)18(24)13-17)14-16-3-2-15(12-20(16)26)22-29-30-23(35-22)21(27)28/h2-5,12-13,21H,6-11,14H2,1H3
• InChIKey: QIZXLVXOXNHMEA-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.99
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide (CID 145239246) is N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide is CN1CCN(CCS(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccc(F)c(Cl)c2)CC1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide?

The InChIKey is QIZXLVXOXNHMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF4N5O2S/c1-31-6-8-32(9-7-31)10-11-36(34)33(17-4-5-19(25)18(24)13-17)14-16-3-2-15(12-20(16)26)22-29-30-23(35-22)21(27)28/h2-5,12-13,21H,6-11,14H2,1H3.

What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide?

N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide has a molecular weight of 545.99 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(4-methylpiperazin-1-yl)ethanesulfinamide is sourced from PubChem (CID 145239246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).