N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate

C21H23F3N2O6S2 — CID 91194910

IUPACN,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)F.Cc1onc(-c2ccc(N(C)C)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H20N2O3S.C2H3F3O3S/c1-13-18(14-7-11-17(12-8-14)25(4,22)23)19(20-24-13)15-5-9-16(10-6-15)21(2)3;1-8-9(6,7)2(3,4)5/h5-12H,1-4H3;1H3
InChIKeyLOGCJEJFAHOMCH-UHFFFAOYSA-N
MW520.55 g/mol
LogP4.27
Rot. Bonds5

About N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate

N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate (PubChem CID 91194910) has the molecular formula C21H23F3N2O6S2 and a molecular weight of 520.55 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate
PubChem CID91194910
Molecular FormulaC21H23F3N2O6S2
Molecular Weight520.55 g/mol
Exact Mass520.09
IUPAC NameN,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate
SMILESCOS(=O)(=O)C(F)(F)F.Cc1onc(-c2ccc(N(C)C)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H20N2O3S.C2H3F3O3S/c1-13-18(14-7-11-17(12-8-14)25(4,22)23)19(20-24-13)15-5-9-16(10-6-15)21(2)3;1-8-9(6,7)2(3,4)5/h5-12H,1-4H3;1H3
InChIKeyLOGCJEJFAHOMCH-UHFFFAOYSA-N
XLogP4.27
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole
CID 10429020
4-(4-Fluorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)-1,2-oxazole
CID 22277772
3-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)-1,2-oxazole
CID 145990110
COX-2 Inhibitor II
CID 10291510
3-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1,2-oxazole
CID 145992883
4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-3-methyl-isoxazole
CID 10947517
N-{[4-(Dimethylamino)phenyl]methyl}-5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophene-2-sulfonamide
CID 16025256
5-(4-Methylsulfonylphenyl)-3-phenyl-1,2-oxazole
CID 56931531
3-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)-1,2-oxazole-5-carbaldehyde
CID 145979142
[3-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)-1,2-oxazol-5-yl]-phenylmethanone
CID 145979761
1-[3-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)-1,2-oxazol-5-yl]ethanone
CID 145981172
3-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-oxazole
CID 145982141

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate?
The IUPAC name of N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate (CID 91194910) is N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate.
What is the SMILES notation for N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate?
The canonical SMILES for N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate is COS(=O)(=O)C(F)(F)F.Cc1onc(-c2ccc(N(C)C)cc2)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate?
The InChIKey is LOGCJEJFAHOMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S.C2H3F3O3S/c1-13-18(14-7-11-17(12-8-14)25(4,22)23)19(20-24-13)15-5-9-16(10-6-15)21(2)3;1-8-9(6,7)2(3,4)5/h5-12H,1-4H3;1H3.
What are the key properties of N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate?
N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate has a molecular weight of 520.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate is sourced from PubChem (CID 91194910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).