ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate

C20H19F3N2O5S — CID 55462439

IUPACethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N2O5S/c1-2-30-19(27)11-8-14-6-9-16(10-7-14)25-18(26)13-24-31(28,29)17-5-3-4-15(12-17)20(21,22)23/h3-12,24H,2,13H2,1H3,(H,25,26)/b11-8+
InChIKeyRKUYEUQTTUHEKG-DHZHZOJOSA-N
MW456.44 g/mol
LogP3.20
Rot. Bonds8

About ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 55462439) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate
PubChem CID55462439
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Nameethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H19F3N2O5S/c1-2-30-19(27)11-8-14-6-9-16(10-7-14)25-18(26)13-24-31(28,29)17-5-3-4-15(12-17)20(21,22)23/h3-12,24H,2,13H2,1H3,(H,25,26)/b11-8+
InChIKeyRKUYEUQTTUHEKG-DHZHZOJOSA-N
XLogP3.20
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxy-3-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 86891705
N-tert-butyl-4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]benzamide
CID 55549476
N-[4-[acetyl(methyl)amino]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548568
N-[4-[2-(dimethylamino)ethyl]phenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56550778
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
N-[6-(diethylamino)-3-pyridinyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56545982
N-[2-methyl-2-(3-methylphenyl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548155
N-[3-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 56545994
N-(2-ethylsulfonylethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56550783
ethyl 4-[[2-[(3-chlorophenyl)sulfonylamino]acetyl]amino]benzoate
CID 113000819
N-[2-(ethylamino)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 119509116
N-[4-(trifluoromethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 24538040

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate (CID 55462439) is ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is RKUYEUQTTUHEKG-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c1-2-30-19(27)11-8-14-6-9-16(10-7-14)25-18(26)13-24-31(28,29)17-5-3-4-15(12-17)20(21,22)23/h3-12,24H,2,13H2,1H3,(H,25,26)/b11-8+.
What are the key properties of ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 456.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 55462439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).