ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate

C19H20F3NO5S — CID 3567506

IUPACethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H20F3NO5S/c1-3-27-17(24)18(19(20,21)22,28-13-15-7-5-4-6-8-15)23-29(25,26)16-11-9-14(2)10-12-16/h4-12,23H,3,13H2,1-2H3
InChIKeyCCJJHBDBLWDREQ-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.31
Rot. Bonds8

About ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate

ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate (PubChem CID 3567506) has the molecular formula C19H20F3NO5S and a molecular weight of 431.43 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
PubChem CID3567506
Molecular FormulaC19H20F3NO5S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC Nameethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H20F3NO5S/c1-3-27-17(24)18(19(20,21)22,28-13-15-7-5-4-6-8-15)23-29(25,26)16-11-9-14(2)10-12-16/h4-12,23H,3,13H2,1-2H3
InChIKeyCCJJHBDBLWDREQ-UHFFFAOYSA-N
XLogP3.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
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 (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101442419
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
ethyl 2-[(2,6-difluorobenzoyl)amino]-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 3799337
methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 3464263
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
CID 134949166
ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 91872802
ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
CID 102100118
methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate
CID 134835567
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
methyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)pentanoate
CID 135283055
ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate
CID 4151094

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate (CID 3567506) is ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate is CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate?
The InChIKey is CCJJHBDBLWDREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5S/c1-3-27-17(24)18(19(20,21)22,28-13-15-7-5-4-6-8-15)23-29(25,26)16-11-9-14(2)10-12-16/h4-12,23H,3,13H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate?
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate has a molecular weight of 431.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate is sourced from PubChem (CID 3567506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).