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

C21H22F3N5O5S2 — CID 126508294

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C21H22F3N5O5S2/c1-35(30,31)27-9-11-28(12-10-27)36(32,33)29(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)20-25-26-21(34-20)19(23)24/h2-8,13,19H,9-12,14H2,1H3
InChIKeyFCYYFNJSDXLLIR-UHFFFAOYSA-N
MW545.57 g/mol
LogP2.64
Rot. Bonds8

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide (PubChem CID 126508294) has the molecular formula C21H22F3N5O5S2 and a molecular weight of 545.57 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
PubChem CID126508294
Molecular FormulaC21H22F3N5O5S2
Molecular Weight545.57 g/mol
Exact Mass545.10
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)CC1
InChIInChI=1S/C21H22F3N5O5S2/c1-35(30,31)27-9-11-28(12-10-27)36(32,33)29(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)20-25-26-21(34-20)19(23)24/h2-8,13,19H,9-12,14H2,1H3
InChIKeyFCYYFNJSDXLLIR-UHFFFAOYSA-N
XLogP2.64
TPSA116.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propan-2-ylpiperazine-1-sulfonamide
CID 126508872
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]-N-phenylpiperazine-1-sulfonamide;hydrochloride
CID 158241311
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide
CID 171514000
N-[[2-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-[methyl(dimethylidene)-λ6-sulfanyl]-N-phenylpiperazine-1-sulfonamide
CID 153258944
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide
CID 126507804
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2-methoxyphenyl)methanesulfonamide
CID 126506467
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylethanesulfonamide
CID 161009471
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide
CID 171513857
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-carboxamide
CID 140894217
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-ethyl-4-fluoro-N-phenylpiperidine-4-carboxamide
CID 156891786
2-chloro-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]aniline
CID 145238991

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide (CID 126508294) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide is CS(=O)(=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-methylsulfonyl-N-phenylpiperazine-1-sulfonamide?
The InChIKey is FCYYFNJSDXLLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O5S2/c1-35(30,31)27-9-11-28(12-10-27)36(32,33)29(17-5-3-2-4-6-17)14-16-8-7-15(13-18(16)22)20-25-26-21(34-20)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-methylsulfonyl-N-phenylpiperazine-1-sulfonamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide has a molecular weight of 545.57 g/mol, XLogP of 2.64, 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-methylsulfonyl-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126508294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).