methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate

C18H17F3N2O5S — CID 3464263

IUPACmethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)Cc1ccccc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O5S/c1-28-16(25)17(18(19,20)21,22-15(24)12-13-8-4-2-5-9-13)23-29(26,27)14-10-6-3-7-11-14/h2-11,23H,12H2,1H3,(H,22,24)
InChIKeyMAZHBSSHTLHGBP-UHFFFAOYSA-N
MW430.40 g/mol
LogP1.76
Rot. Bonds7

About methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate

methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate (PubChem CID 3464263) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
PubChem CID3464263
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Namemethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)Cc1ccccc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O5S/c1-28-16(25)17(18(19,20)21,22-15(24)12-13-8-4-2-5-9-13)23-29(26,27)14-10-6-3-7-11-14/h2-11,23H,12H2,1H3,(H,22,24)
InChIKeyMAZHBSSHTLHGBP-UHFFFAOYSA-N
XLogP1.76
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
CID 46499839
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate
CID 4151094
ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(5-methyl-1,2-oxazol-3-yl)amino]propanoate
CID 3670709
methyl (2S)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(2-methyl-1H-indol-3-yl)propanoate
CID 121233496
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101442419
methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate
CID 134835567
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 786529
N-[(E)-1-phenylpropan-2-ylideneamino]benzenesulfonamide
CID 6024273

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate (CID 3464263) is methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate is COC(=O)C(NC(=O)Cc1ccccc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
The InChIKey is MAZHBSSHTLHGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c1-28-16(25)17(18(19,20)21,22-15(24)12-13-8-4-2-5-9-13)23-29(26,27)14-10-6-3-7-11-14/h2-11,23H,12H2,1H3,(H,22,24).
What are the key properties of methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate?
methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate has a molecular weight of 430.40 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 3464263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).