ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate

C16H23F3NO9PS — CID 91872802

IUPACethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOOP(=O)(OOCC)C(NS(=O)(=O)c1ccc(C)cc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H23F3NO9PS/c1-5-25-14(21)15(16(17,18)19,30(22,28-26-6-2)29-27-7-3)20-31(23,24)13-10-8-12(4)9-11-13/h8-11,20H,5-7H2,1-4H3
InChIKeyTVAMVHYFEHYFNR-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.22
Rot. Bonds12

About ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate

ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 91872802) has the molecular formula C16H23F3NO9PS and a molecular weight of 493.39 g/mol. Its IUPAC name is ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID91872802
Molecular FormulaC16H23F3NO9PS
Molecular Weight493.39 g/mol
Exact Mass493.08
IUPAC Nameethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCOOP(=O)(OOCC)C(NS(=O)(=O)c1ccc(C)cc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H23F3NO9PS/c1-5-25-14(21)15(16(17,18)19,30(22,28-26-6-2)29-27-7-3)20-31(23,24)13-10-8-12(4)9-11-13/h8-11,20H,5-7H2,1-4H3
InChIKeyTVAMVHYFEHYFNR-UHFFFAOYSA-N
XLogP3.22
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-(benzenesulfonamido)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
CID 7164469
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 28887754
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate
CID 134949149
ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101442419
methyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)pentanoate
CID 135283055
ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
CID 134949166
4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 53309012
ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate
CID 3824276
ethyl (2R)-3,3,3-trifluoro-2-[(2-fluorobenzoyl)amino]-2-[2-(4-methylphenyl)sulfonylhydrazinyl]propanoate
CID 92849426
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 91872802) is ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate is CCOOP(=O)(OOCC)C(NS(=O)(=O)c1ccc(C)cc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is TVAMVHYFEHYFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3NO9PS/c1-5-25-14(21)15(16(17,18)19,30(22,28-26-6-2)29-27-7-3)20-31(23,24)13-10-8-12(4)9-11-13/h8-11,20H,5-7H2,1-4H3.
What are the key properties of ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 493.39 g/mol, XLogP of 3.22, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 91872802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).