(E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide

C22H28N2O4S — CID 9228023

IUPAC(E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(C)cc2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H28N2O4S/c1-16-7-10-19(17(2)13-16)15-24(5)22(25)12-9-18-8-11-20(28-6)21(14-18)29(26,27)23(3)4/h7-14H,15H2,1-6H3/b12-9+
InChIKeyWEYOLGHGJFUVDS-FMIVXFBMSA-N
MW416.54 g/mol
LogP3.23
Rot. Bonds7

About (E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide

(E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide (PubChem CID 9228023) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide
PubChem CID9228023
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2ccc(C)cc2C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H28N2O4S/c1-16-7-10-19(17(2)13-16)15-24(5)22(25)12-9-18-8-11-20(28-6)21(14-18)29(26,27)23(3)4/h7-14H,15H2,1-6H3/b12-9+
InChIKeyWEYOLGHGJFUVDS-FMIVXFBMSA-N
XLogP3.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.23
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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Related Compounds

(E)-N-[(2,4-dimethylphenyl)methyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9228072
(E)-3-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methylprop-2-enamide
CID 9227951
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26881910
N-[(2,4-dimethylphenyl)methyl]-N-methylbut-2-enamide
CID 78911940
3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide
CID 78794176
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7630650
(E)-N-[(2,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9417727
1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 8766374
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(2,2-diphenylethyl)prop-2-enamide
CID 26795755
2-methoxy-N,5-dimethyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 8796550
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
N-[(2,4-dimethylphenyl)methyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 18117054

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide (CID 9228023) is (E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide is COc1ccc(/C=C/C(=O)N(C)Cc2ccc(C)cc2C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide?
The InChIKey is WEYOLGHGJFUVDS-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16-7-10-19(17(2)13-16)15-24(5)22(25)12-9-18-8-11-20(28-6)21(14-18)29(26,27)23(3)4/h7-14H,15H2,1-6H3/b12-9+.
What are the key properties of (E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide?
(E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide has a molecular weight of 416.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 9228023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).