ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate

C18H17F3N2O4S — CID 67059120

IUPACethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)NC)c2)cn1
InChIInChI=1S/C18H17F3N2O4S/c1-3-27-17(24)7-6-15-5-4-12(11-23-15)13-8-14(18(19,20)21)10-16(9-13)28(25,26)22-2/h4-11,22H,3H2,1-2H3/b7-6+
InChIKeyVSGYGKWPRVTIIS-VOTSOKGWSA-N
MW414.41 g/mol
LogP3.25
Rot. Bonds6

About ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate

ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate (PubChem CID 67059120) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate
PubChem CID67059120
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC Nameethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)NC)c2)cn1
InChIInChI=1S/C18H17F3N2O4S/c1-3-27-17(24)7-6-15-5-4-12(11-23-15)13-8-14(18(19,20)21)10-16(9-13)28(25,26)22-2/h4-11,22H,3H2,1-2H3/b7-6+
InChIKeyVSGYGKWPRVTIIS-VOTSOKGWSA-N
XLogP3.25
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate (CID 67059120) is ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)NC)c2)cn1.
What is the InChIKey of ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate?
The InChIKey is VSGYGKWPRVTIIS-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-3-27-17(24)7-6-15-5-4-12(11-23-15)13-8-14(18(19,20)21)10-16(9-13)28(25,26)22-2/h4-11,22H,3H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate?
ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate has a molecular weight of 414.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-[3-(methylsulfamoyl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 67059120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).