methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate

C14H14FN3O5S — CID 57255573

IUPACmethyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CNS(C)(=O)=O)C=C(c2ccc(F)c(C#N)c2)NO1
InChIInChI=1S/C14H14FN3O5S/c1-22-13(19)14(8-17-24(2,20)21)6-12(18-23-14)9-3-4-11(15)10(5-9)7-16/h3-6,17-18H,8H2,1-2H3
InChIKeyNPJUAAWOXDTMIV-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.03
Rot. Bonds5

About methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate

methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate (PubChem CID 57255573) has the molecular formula C14H14FN3O5S and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate
PubChem CID57255573
Molecular FormulaC14H14FN3O5S
Molecular Weight355.35 g/mol
Exact Mass355.06
IUPAC Namemethyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CNS(C)(=O)=O)C=C(c2ccc(F)c(C#N)c2)NO1
InChIInChI=1S/C14H14FN3O5S/c1-22-13(19)14(8-17-24(2,20)21)6-12(18-23-14)9-3-4-11(15)10(5-9)7-16/h3-6,17-18H,8H2,1-2H3
InChIKeyNPJUAAWOXDTMIV-UHFFFAOYSA-N
XLogP0.03
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
CID 57023863
3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid
CID 57294190
methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
CID 91396195

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate (CID 57255573) is methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate is COC(=O)C1(CNS(C)(=O)=O)C=C(c2ccc(F)c(C#N)c2)NO1.
What is the InChIKey of methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate?
The InChIKey is NPJUAAWOXDTMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O5S/c1-22-13(19)14(8-17-24(2,20)21)6-12(18-23-14)9-3-4-11(15)10(5-9)7-16/h3-6,17-18H,8H2,1-2H3.
What are the key properties of methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate?
methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 57255573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).