3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide

C25H19F2N5O4S — CID 50769117

IUPAC3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2noc(-c3cn(Cc4ccc(NS(=O)(=O)c5ccc(F)c(F)c5)cc4)cn3)n2)cc1
InChIInChI=1S/C25H19F2N5O4S/c1-35-19-8-4-17(5-9-19)24-29-25(36-30-24)23-14-32(15-28-23)13-16-2-6-18(7-3-16)31-37(33,34)20-10-11-21(26)22(27)12-20/h2-12,14-15,31H,13H2,1H3
InChIKeyXULBVHKTHQDFBO-UHFFFAOYSA-N
MW523.52 g/mol
LogP4.74
Rot. Bonds8

About 3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide

3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 50769117) has the molecular formula C25H19F2N5O4S and a molecular weight of 523.52 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide
PubChem CID50769117
Molecular FormulaC25H19F2N5O4S
Molecular Weight523.52 g/mol
Exact Mass523.11
IUPAC Name3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide
SMILESCOc1ccc(-c2noc(-c3cn(Cc4ccc(NS(=O)(=O)c5ccc(F)c(F)c5)cc4)cn3)n2)cc1
InChIInChI=1S/C25H19F2N5O4S/c1-35-19-8-4-17(5-9-19)24-29-25(36-30-24)23-14-32(15-28-23)13-16-2-6-18(7-3-16)31-37(33,34)20-10-11-21(26)22(27)12-20/h2-12,14-15,31H,13H2,1H3
InChIKeyXULBVHKTHQDFBO-UHFFFAOYSA-N
XLogP4.74
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-4-methoxybenzenesulfonamide
CID 50769168
2-fluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 46295639
N-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 50769169
N-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 46295685
N-[4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methoxybenzenesulfonamide
CID 50823137
4-methyl-N-[4-[[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 46295667
1-[4-[[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methoxyphenyl)urea
CID 53058424
1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
CID 53058558
1-(4-ethoxyphenyl)-3-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 46506944
N-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
CID 50769142
4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 2487545
1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058467

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide (CID 50769117) is 3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide is COc1ccc(-c2noc(-c3cn(Cc4ccc(NS(=O)(=O)c5ccc(F)c(F)c5)cc4)cn3)n2)cc1.
What is the InChIKey of 3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is XULBVHKTHQDFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O4S/c1-35-19-8-4-17(5-9-19)24-29-25(36-30-24)23-14-32(15-28-23)13-16-2-6-18(7-3-16)31-37(33,34)20-10-11-21(26)22(27)12-20/h2-12,14-15,31H,13H2,1H3.
What are the key properties of 3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide?
3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 523.52 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-[[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 50769117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).