4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide

C18H13F2N3O4S — CID 22745914

IUPAC4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
SMILESCc1ccc(-c2noc(CO)c2-c2cc(F)c(S(N)(=O)=O)cc2F)cc1C#N
InChIInChI=1S/C18H13F2N3O4S/c1-9-2-3-10(4-11(9)7-21)18-17(15(8-24)27-23-18)12-5-14(20)16(6-13(12)19)28(22,25)26/h2-6,24H,8H2,1H3,(H2,22,25,26)
InChIKeyGAMMDFIRGJGHLS-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.61
Rot. Bonds4

About 4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide

4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide (PubChem CID 22745914) has the molecular formula C18H13F2N3O4S and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
PubChem CID22745914
Molecular FormulaC18H13F2N3O4S
Molecular Weight405.38 g/mol
Exact Mass405.06
IUPAC Name4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
SMILESCc1ccc(-c2noc(CO)c2-c2cc(F)c(S(N)(=O)=O)cc2F)cc1C#N
InChIInChI=1S/C18H13F2N3O4S/c1-9-2-3-10(4-11(9)7-21)18-17(15(8-24)27-23-18)12-5-14(20)16(6-13(12)19)28(22,25)26/h2-6,24H,8H2,1H3,(H2,22,25,26)
InChIKeyGAMMDFIRGJGHLS-UHFFFAOYSA-N
XLogP2.61
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-difluoro-4-[5-(hydroxymethyl)-3-[3-methyl-4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746963
2,5-difluoro-4-[5-(hydroxymethyl)-3-pyridin-3-yl-1,2-oxazol-4-yl]benzenesulfonamide
CID 22746754
4-[3-(3-cyano-4-methylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22746927
4-[3-(3,5-dimethylphenyl)-5-(fluoromethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22747074
4-[4-(3-cyano-4-methylphenyl)-5-oxo-2H-furan-3-yl]-2,5-difluorobenzenesulfonamide
CID 22745839
4-[3-(4-bromo-3-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,6-difluorobenzenesulfonamide
CID 22745636
3-[4-(2,5-difluoro-4-methylsulfonylphenyl)-5-(fluoromethyl)-1,2-oxazol-3-yl]benzonitrile
CID 22745718
[4-(3,5-difluoro-4-methylsulfonylphenyl)-3-(4-methylphenyl)-1,2-oxazol-5-yl]methanol
CID 22747211
3-(3,4-dibromophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746311
4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide
CID 22747432
3-(3,4-dichlorophenyl)-4-(2,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22745398
4-[3-(3-chloro-4-methylphenyl)-2-pyridinyl]-2,5-difluorobenzenesulfonamide
CID 22747285

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide (CID 22745914) is 4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide is Cc1ccc(-c2noc(CO)c2-c2cc(F)c(S(N)(=O)=O)cc2F)cc1C#N.
What is the InChIKey of 4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide?
The InChIKey is GAMMDFIRGJGHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O4S/c1-9-2-3-10(4-11(9)7-21)18-17(15(8-24)27-23-18)12-5-14(20)16(6-13(12)19)28(22,25)26/h2-6,24H,8H2,1H3,(H2,22,25,26).
What are the key properties of 4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide?
4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide has a molecular weight of 405.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 22745914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).