ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate

C20H17F3N2O5S — CID 166154766

IUPACethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H17F3N2O5S/c1-3-29-19(26)16-17(12-6-10-15(11-7-12)25-31(2,27)28)30-18(24-16)13-4-8-14(9-5-13)20(21,22)23/h4-11,25H,3H2,1-2H3
InChIKeyOVRWSGKPZUIILC-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.58
Rot. Bonds6

About ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate

ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate (PubChem CID 166154766) has the molecular formula C20H17F3N2O5S and a molecular weight of 454.43 g/mol. Its IUPAC name is ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
PubChem CID166154766
Molecular FormulaC20H17F3N2O5S
Molecular Weight454.43 g/mol
Exact Mass454.08
IUPAC Nameethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H17F3N2O5S/c1-3-29-19(26)16-17(12-6-10-15(11-7-12)25-31(2,27)28)30-18(24-16)13-4-8-14(9-5-13)20(21,22)23/h4-11,25H,3H2,1-2H3
InChIKeyOVRWSGKPZUIILC-UHFFFAOYSA-N
XLogP4.58
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate (CID 166154766) is ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is OVRWSGKPZUIILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5S/c1-3-29-19(26)16-17(12-6-10-15(11-7-12)25-31(2,27)28)30-18(24-16)13-4-8-14(9-5-13)20(21,22)23/h4-11,25H,3H2,1-2H3.
What are the key properties of ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate?
ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 454.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 166154766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).