(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

C21H26N2O5S — CID 2071589

IUPAC(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OCC
InChIInChI=1S/C21H26N2O5S/c1-3-5-14-28-19-12-6-16(15-20(19)27-4-2)7-13-21(24)23-17-8-10-18(11-9-17)29(22,25)26/h6-13,15H,3-5,14H2,1-2H3,(H,23,24)(H2,22,25,26)/b13-7+
InChIKeyXZRINLJACFCSET-NTUHNPAUSA-N
MW418.52 g/mol
LogP3.56
Rot. Bonds10

About (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 2071589) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID2071589
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OCC
InChIInChI=1S/C21H26N2O5S/c1-3-5-14-28-19-12-6-16(15-20(19)27-4-2)7-13-21(24)23-17-8-10-18(11-9-17)29(22,25)26/h6-13,15H,3-5,14H2,1-2H3,(H,23,24)(H2,22,25,26)/b13-7+
InChIKeyXZRINLJACFCSET-NTUHNPAUSA-N
XLogP3.56
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 2071503
N-(4-chlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 732824
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2071581
(E)-3-(3,4-diethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1178498
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-3-(4-butoxy-3-methoxyphenyl)prop-2-enamide
CID 55744196
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 2071589) is (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is CCCCOc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OCC.
What is the InChIKey of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is XZRINLJACFCSET-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-5-14-28-19-12-6-16(15-20(19)27-4-2)7-13-21(24)23-17-8-10-18(11-9-17)29(22,25)26/h6-13,15H,3-5,14H2,1-2H3,(H,23,24)(H2,22,25,26)/b13-7+.
What are the key properties of (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 418.52 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 2071589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).