N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide

C24H26F3N5O4S — CID 126508262

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C24H26F3N5O4S/c1-16(2)24(33)30-10-12-31(13-11-30)37(34,35)32(19-6-4-3-5-7-19)15-18-9-8-17(14-20(18)25)22-28-29-23(36-22)21(26)27/h3-9,14,16,21H,10-13,15H2,1-2H3
InChIKeyPLKNQFMUAVGVMU-UHFFFAOYSA-N
MW537.56 g/mol
LogP3.86
Rot. Bonds8

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide (PubChem CID 126508262) has the molecular formula C24H26F3N5O4S and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide
PubChem CID126508262
Molecular FormulaC24H26F3N5O4S
Molecular Weight537.56 g/mol
Exact Mass537.17
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide
SMILESCC(C)C(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C24H26F3N5O4S/c1-16(2)24(33)30-10-12-31(13-11-30)37(34,35)32(19-6-4-3-5-7-19)15-18-9-8-17(14-20(18)25)22-28-29-23(36-22)21(26)27/h3-9,14,16,21H,10-13,15H2,1-2H3
InChIKeyPLKNQFMUAVGVMU-UHFFFAOYSA-N
XLogP3.86
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide (CID 126508262) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide is CC(C)C(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide?
The InChIKey is PLKNQFMUAVGVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4S/c1-16(2)24(33)30-10-12-31(13-11-30)37(34,35)32(19-6-4-3-5-7-19)15-18-9-8-17(14-20(18)25)22-28-29-23(36-22)21(26)27/h3-9,14,16,21H,10-13,15H2,1-2H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide has a molecular weight of 537.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126508262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).