[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C16H16FN3O7S — CID 16595665

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccon1
InChIInChI=1S/C16H16FN3O7S/c17-12-2-1-11(9-13(12)28(23,24)20-4-7-25-8-5-20)16(22)26-10-15(21)18-14-3-6-27-19-14/h1-3,6,9H,4-5,7-8,10H2,(H,18,19,21)
InChIKeyNCNHKCXDAAHDDK-UHFFFAOYSA-N
MW413.38 g/mol
LogP0.63
Rot. Bonds6

About [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 16595665) has the molecular formula C16H16FN3O7S and a molecular weight of 413.38 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID16595665
Molecular FormulaC16H16FN3O7S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccon1
InChIInChI=1S/C16H16FN3O7S/c17-12-2-1-11(9-13(12)28(23,24)20-4-7-25-8-5-20)16(22)26-10-15(21)18-14-3-6-27-19-14/h1-3,6,9H,4-5,7-8,10H2,(H,18,19,21)
InChIKeyNCNHKCXDAAHDDK-UHFFFAOYSA-N
XLogP0.63
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 16595665) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccon1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is NCNHKCXDAAHDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O7S/c17-12-2-1-11(9-13(12)28(23,24)20-4-7-25-8-5-20)16(22)26-10-15(21)18-14-3-6-27-19-14/h1-3,6,9H,4-5,7-8,10H2,(H,18,19,21).
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 413.38 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 16595665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).