ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate

C19H20F3N3O5S — CID 46499839

IUPACethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
SMILESCCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C19H20F3N3O5S/c1-2-30-17(27)18(19(20,21)22,25-16(26)12-13-6-4-3-5-7-13)24-14-8-10-15(11-9-14)31(23,28)29/h3-11,24H,2,12H2,1H3,(H,25,26)(H2,23,28,29)
InChIKeyRMISTXHFFALBCR-UHFFFAOYSA-N
MW459.45 g/mol
LogP1.93
Rot. Bonds8

About ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate

ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate (PubChem CID 46499839) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
PubChem CID46499839
Molecular FormulaC19H20F3N3O5S
Molecular Weight459.45 g/mol
Exact Mass459.11
IUPAC Nameethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
SMILESCCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F
InChIInChI=1S/C19H20F3N3O5S/c1-2-30-17(27)18(19(20,21)22,25-16(26)12-13-6-4-3-5-7-13)24-14-8-10-15(11-9-14)31(23,28)29/h3-11,24H,2,12H2,1H3,(H,25,26)(H2,23,28,29)
InChIKeyRMISTXHFFALBCR-UHFFFAOYSA-N
XLogP1.93
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate
CID 4117190
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
ethyl 2-(butanoylamino)-2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-3,3,3-trifluoropropanoate
CID 537712
ethyl (2S)-2-(4-butoxyanilino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 7360801
methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 3464263
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560100

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate (CID 46499839) is ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate is CCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate?
The InChIKey is RMISTXHFFALBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5S/c1-2-30-17(27)18(19(20,21)22,25-16(26)12-13-6-4-3-5-7-13)24-14-8-10-15(11-9-14)31(23,28)29/h3-11,24H,2,12H2,1H3,(H,25,26)(H2,23,28,29).
What are the key properties of ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate?
ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate has a molecular weight of 459.45 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate is sourced from PubChem (CID 46499839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).