(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide

C21H24N2O5S — CID 9106866

IUPAC(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-5-12-28-18-10-7-16(13-19(18)27-4)8-11-21(24)23-17-9-6-15(2)20(14-17)29(25,26)22-3/h5-11,13-14,22H,1,12H2,2-4H3,(H,23,24)/b11-8+
InChIKeyJETJTUCMQGMCCN-DHZHZOJOSA-N
MW416.50 g/mol
LogP3.13
Rot. Bonds9

About (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 9106866) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID9106866
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-5-12-28-18-10-7-16(13-19(18)27-4)8-11-21(24)23-17-9-6-15(2)20(14-17)29(25,26)22-3/h5-11,13-14,22H,1,12H2,2-4H3,(H,23,24)/b11-8+
InChIKeyJETJTUCMQGMCCN-DHZHZOJOSA-N
XLogP3.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 18081064
(E)-N-(3-acetamidophenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26103193
(E)-N-(3,5-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9096622
(E)-N-(3-methoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26914384
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 46461482
methyl 2-[[4-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 34073243
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 36676916
(E)-N-(2-hydroxyethyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 78783486
(E)-N-(4-ethoxy-3-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 9102469
(E)-3-(3,4-dimethoxyphenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 2676703
(E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9106995
methyl 2-[4-[3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoylamino]-3-methylphenoxy]acetate
CID 55917263

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide (CID 9106866) is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide is C=CCOc1ccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is JETJTUCMQGMCCN-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-5-12-28-18-10-7-16(13-19(18)27-4)8-11-21(24)23-17-9-6-15(2)20(14-17)29(25,26)22-3/h5-11,13-14,22H,1,12H2,2-4H3,(H,23,24)/b11-8+.
What are the key properties of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 416.50 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 9106866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).