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

C23H24F3N5O4S — CID 126507993

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide
SMILESCCC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C23H24F3N5O4S/c1-2-20(32)29-10-12-30(13-11-29)36(33,34)31(18-6-4-3-5-7-18)15-17-9-8-16(14-19(17)24)22-27-28-23(35-22)21(25)26/h3-9,14,21H,2,10-13,15H2,1H3
InChIKeySHDRHSLLGSWURU-UHFFFAOYSA-N
MW523.54 g/mol
LogP3.62
Rot. Bonds8

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide (PubChem CID 126507993) has the molecular formula C23H24F3N5O4S and a molecular weight of 523.54 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide
PubChem CID126507993
Molecular FormulaC23H24F3N5O4S
Molecular Weight523.54 g/mol
Exact Mass523.15
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide
SMILESCCC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C23H24F3N5O4S/c1-2-20(32)29-10-12-30(13-11-29)36(33,34)31(18-6-4-3-5-7-18)15-17-9-8-16(14-19(17)24)22-27-28-23(35-22)21(25)26/h3-9,14,21H,2,10-13,15H2,1H3
InChIKeySHDRHSLLGSWURU-UHFFFAOYSA-N
XLogP3.62
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.62
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]-N-phenyl-4-propanoylpiperazine-1-sulfonamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide (CID 126507993) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide is CCC(=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]-N-phenyl-4-propanoylpiperazine-1-sulfonamide?
The InChIKey is SHDRHSLLGSWURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4S/c1-2-20(32)29-10-12-30(13-11-29)36(33,34)31(18-6-4-3-5-7-18)15-17-9-8-16(14-19(17)24)22-27-28-23(35-22)21(25)26/h3-9,14,21H,2,10-13,15H2,1H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propanoylpiperazine-1-sulfonamide has a molecular weight of 523.54 g/mol, XLogP of 3.62, 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]-N-phenyl-4-propanoylpiperazine-1-sulfonamide is sourced from PubChem (CID 126507993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).