(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

C20H23ClN2O5S — CID 26695431

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C20H23ClN2O5S/c1-3-28-20-17(21)12-15(13-18(20)27-2)6-9-19(24)23-11-10-14-4-7-16(8-5-14)29(22,25)26/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)(H2,22,25,26)/b9-6+
InChIKeyBTORVNGODOYKET-RMKNXTFCSA-N
MW438.93 g/mol
LogP2.77
Rot. Bonds9

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (PubChem CID 26695431) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
PubChem CID26695431
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
SMILESCCOc1c(Cl)cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C20H23ClN2O5S/c1-3-28-20-17(21)12-15(13-18(20)27-2)6-9-19(24)23-11-10-14-4-7-16(8-5-14)29(22,25)26/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)(H2,22,25,26)/b9-6+
InChIKeyBTORVNGODOYKET-RMKNXTFCSA-N
XLogP2.77
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9391700
N-[2-[3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629549
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 17495512
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78780979
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 55408654
(E)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26594326
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
(E)-3-(2-chlorophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1346266

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide (CID 26695431) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is CCOc1c(Cl)cc(/C=C/C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
The InChIKey is BTORVNGODOYKET-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-3-28-20-17(21)12-15(13-18(20)27-2)6-9-19(24)23-11-10-14-4-7-16(8-5-14)29(22,25)26/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,24)(H2,22,25,26)/b9-6+.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide has a molecular weight of 438.93 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 26695431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).