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

C23H24F3N5O4S — CID 126507527

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide
SMILESO=S(=O)(N1CCN(C2COC2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1
InChIInChI=1S/C23H24F3N5O4S/c24-20-12-16(22-27-28-23(35-22)21(25)26)6-7-17(20)13-31(18-4-2-1-3-5-18)36(32,33)30-10-8-29(9-11-30)19-14-34-15-19/h1-7,12,19,21H,8-11,13-15H2
InChIKeyPEKYQMGJZIOWPR-UHFFFAOYSA-N
MW523.54 g/mol
LogP3.08
Rot. Bonds8

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide (PubChem CID 126507527) 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]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide
PubChem CID126507527
Molecular FormulaC23H24F3N5O4S
Molecular Weight523.54 g/mol
Exact Mass523.15
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide
SMILESO=S(=O)(N1CCN(C2COC2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1
InChIInChI=1S/C23H24F3N5O4S/c24-20-12-16(22-27-28-23(35-22)21(25)26)6-7-17(20)13-31(18-4-2-1-3-5-18)36(32,33)30-10-8-29(9-11-30)19-14-34-15-19/h1-7,12,19,21H,8-11,13-15H2
InChIKeyPEKYQMGJZIOWPR-UHFFFAOYSA-N
XLogP3.08
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Piperazine, 1-phenyl-4-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)-
CID 3080234
2-[[3-Methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 15990242
1-(2,5-Dimethylphenyl)-4-[phenyl(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 15990110
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 31337835
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 145969783
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylaniline
CID 4797349
US10464911, Example 22
CID 126506972
US10464911, Example 45
CID 126507020
US10464911, Example 16
CID 126507523
US10464911, Example 44
CID 126507648
US10464911, Example 40
CID 126507670
US10464911, Example 8
CID 126507720

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide (CID 126507527) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide is O=S(=O)(N1CCN(C2COC2)CC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide?
The InChIKey is PEKYQMGJZIOWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4S/c24-20-12-16(22-27-28-23(35-22)21(25)26)6-7-17(20)13-31(18-4-2-1-3-5-18)36(32,33)30-10-8-29(9-11-30)19-14-34-15-19/h1-7,12,19,21H,8-11,13-15H2.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide has a molecular weight of 523.54 g/mol, XLogP of 3.08, 8 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]-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126507527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).