(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

C22H25F3N2O4S — CID 38273268

IUPAC(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(C)Cc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O4S/c1-4-27(5-2)32(29,30)19-13-10-17(11-14-19)12-15-21(28)26(3)16-18-8-6-7-9-20(18)31-22(23,24)25/h6-15H,4-5,16H2,1-3H3/b15-12+
InChIKeyWPYXIQSUTJLXIP-NTCAYCPXSA-N
MW470.51 g/mol
LogP4.29
Rot. Bonds9

About (E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 38273268) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
PubChem CID38273268
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(C)Cc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O4S/c1-4-27(5-2)32(29,30)19-13-10-17(11-14-19)12-15-21(28)26(3)16-18-8-6-7-9-20(18)31-22(23,24)25/h6-15H,4-5,16H2,1-3H3/b15-12+
InChIKeyWPYXIQSUTJLXIP-NTCAYCPXSA-N
XLogP4.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.29
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 (E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (CID 38273268) is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(C)Cc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is WPYXIQSUTJLXIP-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H25F3N2O4S/c1-4-27(5-2)32(29,30)19-13-10-17(11-14-19)12-15-21(28)26(3)16-18-8-6-7-9-20(18)31-22(23,24)25/h6-15H,4-5,16H2,1-3H3/b15-12+.
What are the key properties of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 470.51 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 38273268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).