4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile

C18H12F2N2O4S — CID 18754910

IUPAC4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile
SMILESCc1cc(-n2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)coc2=O)ccc1C#N
InChIInChI=1S/C18H12F2N2O4S/c1-10-5-13(4-3-11(10)8-21)22-16(9-26-18(22)23)12-6-14(19)17(15(20)7-12)27(2,24)25/h3-7,9H,1-2H3
InChIKeyLNOKWRNVHXZZML-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.96
Rot. Bonds3

About 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile

4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile (PubChem CID 18754910) has the molecular formula C18H12F2N2O4S and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile
PubChem CID18754910
Molecular FormulaC18H12F2N2O4S
Molecular Weight390.37 g/mol
Exact Mass390.05
IUPAC Name4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile
SMILESCc1cc(-n2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)coc2=O)ccc1C#N
InChIInChI=1S/C18H12F2N2O4S/c1-10-5-13(4-3-11(10)8-21)22-16(9-26-18(22)23)12-6-14(19)17(15(20)7-12)27(2,24)25/h3-7,9H,1-2H3
InChIKeyLNOKWRNVHXZZML-UHFFFAOYSA-N
XLogP2.96
TPSA93.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,5-difluoro-4-methylsulfonylphenyl)-3-[4-methyl-3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-one
CID 18754782
5-(2,5-dimethylpyrrol-1-yl)-2-fluorobenzonitrile
CID 62316510
1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
CID 22745597
4-[3-(3-fluorophenyl)-2-oxo-1,3-oxazol-4-yl]benzenesulfonamide
CID 67676277
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
CID 79019443
3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)-1-(3,4-difluorophenyl)pyrazole
CID 10112843
1,3-difluoro-2-methylsulfonyl-5-phenylbenzene
CID 123960607
4-(4-amino-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168699726
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
4-[3-(3,4-dibromophenyl)-2-oxo-1,3-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22746284
2,3-difluoro-4-methylsulfonylbenzonitrile
CID 117308866

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile (CID 18754910) is 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile is Cc1cc(-n2c(-c3cc(F)c(S(C)(=O)=O)c(F)c3)coc2=O)ccc1C#N.
What is the InChIKey of 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile?
The InChIKey is LNOKWRNVHXZZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O4S/c1-10-5-13(4-3-11(10)8-21)22-16(9-26-18(22)23)12-6-14(19)17(15(20)7-12)27(2,24)25/h3-7,9H,1-2H3.
What are the key properties of 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile?
4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile has a molecular weight of 390.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-difluoro-4-methylsulfonylphenyl)-2-oxo-1,3-oxazol-3-yl]-2-methylbenzonitrile is sourced from PubChem (CID 18754910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).