N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine

C24H21FN2O4S — CID 18439732

IUPACN-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4cccc(F)c4)c3)o2)c1
InChIInChI=1S/C24H21FN2O4S/c1-3-32(28,29)20-10-11-22(30-2)21(14-20)27-24-26-15-23(31-24)18-8-4-6-16(12-18)17-7-5-9-19(25)13-17/h4-15H,3H2,1-2H3,(H,26,27)
InChIKeyKNEFNELZBQZOLB-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.69
Rot. Bonds7

About N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine

N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine (PubChem CID 18439732) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine
PubChem CID18439732
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC NameN-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4cccc(F)c4)c3)o2)c1
InChIInChI=1S/C24H21FN2O4S/c1-3-32(28,29)20-10-11-22(30-2)21(14-20)27-24-26-15-23(31-24)18-8-4-6-16(12-18)17-7-5-9-19(25)13-17/h4-15H,3H2,1-2H3,(H,26,27)
InChIKeyKNEFNELZBQZOLB-UHFFFAOYSA-N
XLogP5.69
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine?
The IUPAC name of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine (CID 18439732) is N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine.
What is the SMILES notation for N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine?
The canonical SMILES for N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4cccc(F)c4)c3)o2)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine?
The InChIKey is KNEFNELZBQZOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-3-32(28,29)20-10-11-22(30-2)21(14-20)27-24-26-15-23(31-24)18-8-4-6-16(12-18)17-7-5-9-19(25)13-17/h4-15H,3H2,1-2H3,(H,26,27).
What are the key properties of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine?
N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine has a molecular weight of 452.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(3-fluorophenyl)phenyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 18439732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).