(E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C21H26N2O5S — CID 1307399

IUPAC(E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)23-29(25,26)17-10-8-16(9-11-17)22-20(24)13-7-15-6-12-18(27-4)19(14-15)28-5/h6-14,23H,1-5H3,(H,22,24)/b13-7+
InChIKeyXXJBXSVVYXABQR-NTUHNPAUSA-N
MW418.52 g/mol
LogP3.43
Rot. Bonds7

About (E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 1307399) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID1307399
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)23-29(25,26)17-10-8-16(9-11-17)22-20(24)13-7-15-6-12-18(27-4)19(14-15)28-5/h6-14,23H,1-5H3,(H,22,24)/b13-7+
InChIKeyXXJBXSVVYXABQR-NTUHNPAUSA-N
XLogP3.43
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.43
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)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
N-[4-(benzylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4045248
3-(3,4-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 1179409
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1189511
(Z)-N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2255880
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 18081064
3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659269
3-(3,4-dimethoxyphenyl)-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659267
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 36679091

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 1307399) is (E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1OC.
What is the InChIKey of (E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is XXJBXSVVYXABQR-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-21(2,3)23-29(25,26)17-10-8-16(9-11-17)22-20(24)13-7-15-6-12-18(27-4)19(14-15)28-5/h6-14,23H,1-5H3,(H,22,24)/b13-7+.
What are the key properties of (E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 418.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(tert-butylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1307399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).