4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C18H12Cl2F6N2O3S — CID 24872820

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H12Cl2F6N2O3S/c19-12-5-11(6-13(20)7-12)16(18(24,25)26)8-15(28-31-16)10-1-3-14(4-2-10)32(29,30)27-9-17(21,22)23/h1-7,27H,8-9H2
InChIKeyNIQFREJXXDOXJU-UHFFFAOYSA-N
MW521.27 g/mol
LogP5.42
Rot. Bonds5

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 24872820) has the molecular formula C18H12Cl2F6N2O3S and a molecular weight of 521.27 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID24872820
Molecular FormulaC18H12Cl2F6N2O3S
Molecular Weight521.27 g/mol
Exact Mass519.98
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H12Cl2F6N2O3S/c19-12-5-11(6-13(20)7-12)16(18(24,25)26)8-15(28-31-16)10-1-3-14(4-2-10)32(29,30)27-9-17(21,22)23/h1-7,27H,8-9H2
InChIKeyNIQFREJXXDOXJU-UHFFFAOYSA-N
XLogP5.42
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.27
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 24872820) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=S(=O)(NCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is NIQFREJXXDOXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F6N2O3S/c19-12-5-11(6-13(20)7-12)16(18(24,25)26)8-15(28-31-16)10-1-3-14(4-2-10)32(29,30)27-9-17(21,22)23/h1-7,27H,8-9H2.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 521.27 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 24872820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).