2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

C15H18F3NO4S — CID 2404623

IUPAC2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO4S/c1-3-19(4-2)24(21,22)13-8-5-12(6-9-13)7-10-14(20)23-11-15(16,17)18/h5-10H,3-4,11H2,1-2H3/b10-7+
InChIKeyJWRXCJRLBPSPSO-JXMROGBWSA-N
MW365.37 g/mol
LogP2.84
Rot. Bonds7

About 2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate

2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 2404623) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
PubChem CID2404623
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO4S/c1-3-19(4-2)24(21,22)13-8-5-12(6-9-13)7-10-14(20)23-11-15(16,17)18/h5-10H,3-4,11H2,1-2H3/b10-7+
InChIKeyJWRXCJRLBPSPSO-JXMROGBWSA-N
XLogP2.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate (CID 2404623) is 2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is JWRXCJRLBPSPSO-JXMROGBWSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-3-19(4-2)24(21,22)13-8-5-12(6-9-13)7-10-14(20)23-11-15(16,17)18/h5-10H,3-4,11H2,1-2H3/b10-7+.
What are the key properties of 2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate?
2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 365.37 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2404623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).