ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate

C21H21F3N2O5S — CID 59162631

IUPACethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccnc1-c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H]2CO2)c1
InChIInChI=1S/C21H21F3N2O5S/c1-3-30-19(27)7-6-14-5-4-8-25-20(14)15-9-16(21(22,23)24)11-18(10-15)32(28,29)26(2)12-17-13-31-17/h4-11,17H,3,12-13H2,1-2H3/b7-6+/t17-/m0/s1
InChIKeyQCAVVAIJBMAZCA-LXXRFIIISA-N
MW470.47 g/mol
LogP3.36
Rot. Bonds8

About ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate (PubChem CID 59162631) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate
PubChem CID59162631
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Nameethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccnc1-c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H]2CO2)c1
InChIInChI=1S/C21H21F3N2O5S/c1-3-30-19(27)7-6-14-5-4-8-25-20(14)15-9-16(21(22,23)24)11-18(10-15)32(28,29)26(2)12-17-13-31-17/h4-11,17H,3,12-13H2,1-2H3/b7-6+/t17-/m0/s1
InChIKeyQCAVVAIJBMAZCA-LXXRFIIISA-N
XLogP3.36
TPSA89.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate (CID 59162631) is ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cccnc1-c1cc(C(F)(F)F)cc(S(=O)(=O)N(C)C[C@H]2CO2)c1.
What is the InChIKey of ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate?
The InChIKey is QCAVVAIJBMAZCA-LXXRFIIISA-N. The full InChI is InChI=1S/C21H21F3N2O5S/c1-3-30-19(27)7-6-14-5-4-8-25-20(14)15-9-16(21(22,23)24)11-18(10-15)32(28,29)26(2)12-17-13-31-17/h4-11,17H,3,12-13H2,1-2H3/b7-6+/t17-/m0/s1.
What are the key properties of ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate has a molecular weight of 470.47 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 59162631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).