N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide

C17H11F3N4O3S — CID 71060232

IUPACN-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESN#Cc1ccc(-c2cnc(Nc3cccc(NS(=O)(=O)C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C17H11F3N4O3S/c18-17(19,20)28(25,26)24-14-3-1-2-13(8-14)23-16-22-10-15(27-16)12-6-4-11(9-21)5-7-12/h1-8,10,24H,(H,22,23)
InChIKeyYEVOVPSBPMCYIB-UHFFFAOYSA-N
MW408.36 g/mol
LogP4.22
Rot. Bonds5

About N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 71060232) has the molecular formula C17H11F3N4O3S and a molecular weight of 408.36 g/mol. Its IUPAC name is N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID71060232
Molecular FormulaC17H11F3N4O3S
Molecular Weight408.36 g/mol
Exact Mass408.05
IUPAC NameN-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESN#Cc1ccc(-c2cnc(Nc3cccc(NS(=O)(=O)C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C17H11F3N4O3S/c18-17(19,20)28(25,26)24-14-3-1-2-13(8-14)23-16-22-10-15(27-16)12-6-4-11(9-21)5-7-12/h1-8,10,24H,(H,22,23)
InChIKeyYEVOVPSBPMCYIB-UHFFFAOYSA-N
XLogP4.22
TPSA108.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 71060232) is N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide is N#Cc1ccc(-c2cnc(Nc3cccc(NS(=O)(=O)C(F)(F)F)c3)o2)cc1.
What is the InChIKey of N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is YEVOVPSBPMCYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O3S/c18-17(19,20)28(25,26)24-14-3-1-2-13(8-14)23-16-22-10-15(27-16)12-6-4-11(9-21)5-7-12/h1-8,10,24H,(H,22,23).
What are the key properties of N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 408.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(4-cyanophenyl)-1,3-oxazol-2-yl]amino]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 71060232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).