ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate

C15H16F3N3O5S — CID 3670709

IUPACethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate
SMILESCCOC(=O)C(Nc1cc(C)on1)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3N3O5S/c1-3-25-13(22)14(15(16,17)18,19-12-9-10(2)26-20-12)21-27(23,24)11-7-5-4-6-8-11/h4-9,21H,3H2,1-2H3,(H,19,20)
InChIKeyQXMDJUHRIDOFTD-UHFFFAOYSA-N
MW407.37 g/mol
LogP2.20
Rot. Bonds7

About ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate

ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate (PubChem CID 3670709) has the molecular formula C15H16F3N3O5S and a molecular weight of 407.37 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate
PubChem CID3670709
Molecular FormulaC15H16F3N3O5S
Molecular Weight407.37 g/mol
Exact Mass407.08
IUPAC Nameethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate
SMILESCCOC(=O)C(Nc1cc(C)on1)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3N3O5S/c1-3-25-13(22)14(15(16,17)18,19-12-9-10(2)26-20-12)21-27(23,24)11-7-5-4-6-8-11/h4-9,21H,3H2,1-2H3,(H,19,20)
InChIKeyQXMDJUHRIDOFTD-UHFFFAOYSA-N
XLogP2.20
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate
CID 4151094
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
ethyl (2R)-2-(benzenesulfonamido)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
CID 7164469
methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 3464263
3-(benzenesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17225907
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
CID 46499839
ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101442419

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate?
The IUPAC name of ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate (CID 3670709) is ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate.
What is the SMILES notation for ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate?
The canonical SMILES for ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate is CCOC(=O)C(Nc1cc(C)on1)(NS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate?
The InChIKey is QXMDJUHRIDOFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O5S/c1-3-25-13(22)14(15(16,17)18,19-12-9-10(2)26-20-12)21-27(23,24)11-7-5-4-6-8-11/h4-9,21H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate?
ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate has a molecular weight of 407.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate is sourced from PubChem (CID 3670709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).