(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide

C20H23N3O6S — CID 54783666

IUPAC(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\NC(C)=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C20H23N3O6S/c1-13(24)23-17(10-15-6-9-18(28-2)19(11-15)29-3)20(25)22-12-14-4-7-16(8-5-14)30(21,26)27/h4-11H,12H2,1-3H3,(H,22,25)(H,23,24)(H2,21,26,27)/b17-10-
InChIKeyABFXBHBYIJUDDT-YVLHZVERSA-N
MW433.49 g/mol
LogP1.14
Rot. Bonds8

About (Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide

(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide (PubChem CID 54783666) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is (Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
PubChem CID54783666
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\NC(C)=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C20H23N3O6S/c1-13(24)23-17(10-15-6-9-18(28-2)19(11-15)29-3)20(25)22-12-14-4-7-16(8-5-14)30(21,26)27/h4-11H,12H2,1-3H3,(H,22,25)(H,23,24)(H2,21,26,27)/b17-10-
InChIKeyABFXBHBYIJUDDT-YVLHZVERSA-N
XLogP1.14
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 4925589
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111200889
(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 155322588
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 4925534
(Z)-2-acetamido-N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylprop-2-enamide
CID 46762320
(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 23013597
(E)-3-(2,5-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 2684663
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 6232322
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
2-methoxy-4,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761535
3-fluoro-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761105
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 42985007

Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide (CID 54783666) is (Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide is COc1ccc(/C=C(\NC(C)=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of (Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The InChIKey is ABFXBHBYIJUDDT-YVLHZVERSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-13(24)23-17(10-15-6-9-18(28-2)19(11-15)29-3)20(25)22-12-14-4-7-16(8-5-14)30(21,26)27/h4-11H,12H2,1-3H3,(H,22,25)(H,23,24)(H2,21,26,27)/b17-10-.
What are the key properties of (Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide has a molecular weight of 433.49 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 54783666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).