(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

C21H23N3O4S — CID 56534564

IUPAC(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCCOc1ccc(N(CCC#N)C(=O)/C=C/c2ccc(S(=O)(=O)NC)cc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-3-28-19-10-8-18(9-11-19)24(16-4-15-22)21(25)14-7-17-5-12-20(13-6-17)29(26,27)23-2/h5-14,23H,3-4,16H2,1-2H3/b14-7+
InChIKeyKMOHUOYEOUJHMN-VGOFMYFVSA-N
MW413.50 g/mol
LogP2.95
Rot. Bonds9

About (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 56534564) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID56534564
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCCOc1ccc(N(CCC#N)C(=O)/C=C/c2ccc(S(=O)(=O)NC)cc2)cc1
InChIInChI=1S/C21H23N3O4S/c1-3-28-19-10-8-18(9-11-19)24(16-4-15-22)21(25)14-7-17-5-12-20(13-6-17)29(26,27)23-2/h5-14,23H,3-4,16H2,1-2H3/b14-7+
InChIKeyKMOHUOYEOUJHMN-VGOFMYFVSA-N
XLogP2.95
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.95
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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Related Compounds

(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 56534468
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 55362882
(Z)-N-(4-cyanophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enamide
CID 97456090
N-(2-cyanoethyl)-4-[(4-ethoxyphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 2344487
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-5-(ethylsulfamoyl)-2-methylbenzamide
CID 56534399
N-(2-cyanoethyl)-3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-ethoxyphenyl)propanamide
CID 56534390
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326498
N-(2-cyanoethyl)-5-(diethylsulfamoyl)-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 55378041
(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)sulfonylprop-2-enamide
CID 52636492
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 55355312

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide (CID 56534564) is (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is CCOc1ccc(N(CCC#N)C(=O)/C=C/c2ccc(S(=O)(=O)NC)cc2)cc1.
What is the InChIKey of (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is KMOHUOYEOUJHMN-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-3-28-19-10-8-18(9-11-19)24(16-4-15-22)21(25)14-7-17-5-12-20(13-6-17)29(26,27)23-2/h5-14,23H,3-4,16H2,1-2H3/b14-7+.
What are the key properties of (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 56534564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).