N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide

C31H33F2N5O3S — CID 140904132

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide (PubChem CID 140904132) has the molecular formula C31H33F2N5O3S and a molecular weight of 593.70 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide
• PubChem CID: 140904132
• Molecular Formula: C31H33F2N5O3S
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.23
• IUPAC Name: N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide
• SMILES: O=S(=O)(CCN1CCN(CC=Cc2ccccc2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccccc1
• InChI: InChI=1S/C31H33F2N5O3S/c32-29(33)31-35-34-30(41-31)27-15-13-26(14-16-27)24-38(28-11-5-2-6-12-28)42(39,40)23-22-37-20-18-36(19-21-37)17-7-10-25-8-3-1-4-9-25/h1-16,29H,17-24H2
• InChIKey: YAZHXQFGXNRSEU-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 82.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide (CID 140904132) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide.

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

The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide is O=S(=O)(CCN1CCN(CC=Cc2ccccc2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccccc1.

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

The InChIKey is YAZHXQFGXNRSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O3S/c32-29(33)31-35-34-30(41-31)27-15-13-26(14-16-27)24-38(28-11-5-2-6-12-28)42(39,40)23-22-37-20-18-36(19-21-37)17-7-10-25-8-3-1-4-9-25/h1-16,29H,17-24H2.

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide has a molecular weight of 593.70 g/mol, XLogP of 5.34, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanesulfonamide is sourced from PubChem (CID 140904132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).