[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

C17H20FN3O6S — CID 8614486

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCc1noc(C)c1S(=O)(=O)NCCC(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H20FN3O6S/c1-11-17(12(2)27-21-11)28(24,25)20-8-7-16(23)26-10-15(22)19-9-13-3-5-14(18)6-4-13/h3-6,20H,7-10H2,1-2H3,(H,19,22)
InChIKeyHWRVONQFTHSYTB-UHFFFAOYSA-N
MW413.43 g/mol
LogP0.96
Rot. Bonds9

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (PubChem CID 8614486) has the molecular formula C17H20FN3O6S and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
PubChem CID8614486
Molecular FormulaC17H20FN3O6S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
SMILESCc1noc(C)c1S(=O)(=O)NCCC(=O)OCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H20FN3O6S/c1-11-17(12(2)27-21-11)28(24,25)20-8-7-16(23)26-10-15(22)19-9-13-3-5-14(18)6-4-13/h3-6,20H,7-10H2,1-2H3,(H,19,22)
InChIKeyHWRVONQFTHSYTB-UHFFFAOYSA-N
XLogP0.96
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614503
2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 9402713
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614434
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614532
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 25404246
(2,6-dichlorophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614385
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylpropanamide
CID 9426987
N-[3-(4-fluorophenoxy)propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110288279
1,3-benzothiazol-2-ylmethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate
CID 8614518
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 9207355
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 108571064
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 108572427

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate (CID 8614486) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is Cc1noc(C)c1S(=O)(=O)NCCC(=O)OCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
The InChIKey is HWRVONQFTHSYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O6S/c1-11-17(12(2)27-21-11)28(24,25)20-8-7-16(23)26-10-15(22)19-9-13-3-5-14(18)6-4-13/h3-6,20H,7-10H2,1-2H3,(H,19,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate has a molecular weight of 413.43 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 8614486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).