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

C21H22F3N5O3S — CID 126507523

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C21H22F3N5O3S/c1-27-9-11-28(12-10-27)33(30,31)29(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)20-25-26-21(32-20)19(23)24/h2-8,13,19H,9-12,14H2,1H3
InChIKeyIHINKXGILMAZFH-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.31
Rot. Bonds7

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide (PubChem CID 126507523) has the molecular formula C21H22F3N5O3S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide
PubChem CID126507523
Molecular FormulaC21H22F3N5O3S
Molecular Weight481.50 g/mol
Exact Mass481.14
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C21H22F3N5O3S/c1-27-9-11-28(12-10-27)33(30,31)29(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)20-25-26-21(32-20)19(23)24/h2-8,13,19H,9-12,14H2,1H3
InChIKeyIHINKXGILMAZFH-UHFFFAOYSA-N
XLogP3.31
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
N,N-Diethyl-2-{4-[2-fluoro-4-(5-isopropyl-[1,3,4]oxadiazol-2-yl)-phenyl]-piperazin-1-yl}-2-phenyl-acetamide
CID 42647272
1-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 2243296
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 34
CID 126507527
US10464911, Example 44
CID 126507648

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide (CID 126507523) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide is CN1CCN(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-methyl-N-phenylpiperazine-1-sulfonamide?
The InChIKey is IHINKXGILMAZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3S/c1-27-9-11-28(12-10-27)33(30,31)29(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)20-25-26-21(32-20)19(23)24/h2-8,13,19H,9-12,14H2,1H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methyl-N-phenylpiperazine-1-sulfonamide has a molecular weight of 481.50 g/mol, XLogP of 3.31, 7 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-methyl-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126507523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).