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

C21H23F3N2O4S — CID 24584151

IUPAC(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-3-26(4-2)31(28,29)19-12-7-16(8-13-19)9-14-20(27)25-15-17-5-10-18(11-6-17)30-21(22,23)24/h5-14H,3-4,15H2,1-2H3,(H,25,27)/b14-9+
InChIKeyFMUIZVIZVUGWTJ-NTEUORMPSA-N
MW456.49 g/mol
LogP3.95
Rot. Bonds9

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

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 24584151) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
PubChem CID24584151
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-3-26(4-2)31(28,29)19-12-7-16(8-13-19)9-14-20(27)25-15-17-5-10-18(11-6-17)30-21(22,23)24/h5-14H,3-4,15H2,1-2H3,(H,25,27)/b14-9+
InChIKeyFMUIZVIZVUGWTJ-NTEUORMPSA-N
XLogP3.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 26591286
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 24641034
N,N-diethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]benzenesulfonamide
CID 55463875
N-[[4-(diethylsulfamoyl)phenyl]methyl]prop-2-enamide
CID 66675297
N-[4-(diethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1293099
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 33312057
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144295
N-(3-anilinopropyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 72690429
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 2578921
3-[4-(diethylsulfamoyl)phenyl]-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]prop-2-enamide
CID 55706454
(4-tert-butylphenyl) 3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 3978081

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (CID 24584151) is (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is FMUIZVIZVUGWTJ-NTEUORMPSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-3-26(4-2)31(28,29)19-12-7-16(8-13-19)9-14-20(27)25-15-17-5-10-18(11-6-17)30-21(22,23)24/h5-14H,3-4,15H2,1-2H3,(H,25,27)/b14-9+.
What are the key properties of (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 456.49 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 24584151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).