N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide

C25H28F3N5O4S — CID 126505989

About N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide

N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide (PubChem CID 126505989) has the molecular formula C25H28F3N5O4S and a molecular weight of 551.59 g/mol. Its IUPAC name is N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide
• PubChem CID: 126505989
• Molecular Formula: C25H28F3N5O4S
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.18
• IUPAC Name: N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(CN2CCN(C(C)=O)CC2)cc1
• InChI: InChI=1S/C25H28F3N5O4S/c1-3-38(35,36)33(16-20-7-6-19(14-22(20)26)24-29-30-25(37-24)23(27)28)21-8-4-18(5-9-21)15-31-10-12-32(13-11-31)17(2)34/h4-9,14,23H,3,10-13,15-16H2,1-2H3
• InChIKey: CSSFNQPGLALSPP-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 99.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide (CID 126505989) is N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide.

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

The canonical SMILES for N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(CN2CCN(C(C)=O)CC2)cc1.

What is the InChIKey of N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide?

The InChIKey is CSSFNQPGLALSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O4S/c1-3-38(35,36)33(16-20-7-6-19(14-22(20)26)24-29-30-25(37-24)23(27)28)21-8-4-18(5-9-21)15-31-10-12-32(13-11-31)17(2)34/h4-9,14,23H,3,10-13,15-16H2,1-2H3.

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

N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide has a molecular weight of 551.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide is sourced from PubChem (CID 126505989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).