N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide

C21H18BrCl2F3N2O3S — CID 25225176

IUPACN-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide
SMILESCCS(=O)CC(=O)NCc1ccc(C2=NOC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H18BrCl2F3N2O3S/c1-2-33(31)11-19(30)28-10-13-4-3-12(7-15(13)22)18-9-20(32-29-18,21(25,26)27)14-5-6-16(23)17(24)8-14/h3-8H,2,9-11H2,1H3,(H,28,30)
InChIKeyVOYYFWBUVSEYOS-UHFFFAOYSA-N
MW586.26 g/mol
LogP5.72
Rot. Bonds7

About N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide

N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide (PubChem CID 25225176) has the molecular formula C21H18BrCl2F3N2O3S and a molecular weight of 586.26 g/mol. Its IUPAC name is N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide
PubChem CID25225176
Molecular FormulaC21H18BrCl2F3N2O3S
Molecular Weight586.26 g/mol
Exact Mass583.96
IUPAC NameN-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide
SMILESCCS(=O)CC(=O)NCc1ccc(C2=NOC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H18BrCl2F3N2O3S/c1-2-33(31)11-19(30)28-10-13-4-3-12(7-15(13)22)18-9-20(32-29-18,21(25,26)27)14-5-6-16(23)17(24)8-14/h3-8H,2,9-11H2,1H3,(H,28,30)
InChIKeyVOYYFWBUVSEYOS-UHFFFAOYSA-N
XLogP5.72
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.26
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide?
The IUPAC name of N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide (CID 25225176) is N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide.
What is the SMILES notation for N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide?
The canonical SMILES for N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide is CCS(=O)CC(=O)NCc1ccc(C2=NOC(c3ccc(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide?
The InChIKey is VOYYFWBUVSEYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2F3N2O3S/c1-2-33(31)11-19(30)28-10-13-4-3-12(7-15(13)22)18-9-20(32-29-18,21(25,26)27)14-5-6-16(23)17(24)8-14/h3-8H,2,9-11H2,1H3,(H,28,30).
What are the key properties of N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide?
N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide has a molecular weight of 586.26 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-ethylsulfinylacetamide is sourced from PubChem (CID 25225176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).