(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide

C20H22N2O6S — CID 9470081

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H22N2O6S/c1-4-26-17-9-7-15(12-19(17)29(24,25)22(2)3)21-20(23)10-6-14-5-8-16-18(11-14)28-13-27-16/h5-12H,4,13H2,1-3H3,(H,21,23)/b10-6+
InChIKeyGVXWOOAZOFWOSN-UXBLZVDNSA-N
MW418.47 g/mol
LogP2.72
Rot. Bonds7

About (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide (PubChem CID 9470081) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
PubChem CID9470081
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H22N2O6S/c1-4-26-17-9-7-15(12-19(17)29(24,25)22(2)3)21-20(23)10-6-14-5-8-16-18(11-14)28-13-27-16/h5-12H,4,13H2,1-3H3,(H,21,23)/b10-6+
InChIKeyGVXWOOAZOFWOSN-UXBLZVDNSA-N
XLogP2.72
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]prop-2-enamide
CID 6065136
(E)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3-(2,4,5-trimethylphenyl)prop-2-enamide
CID 38930479
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 7921757
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 31403059
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide
CID 162748292
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 7551622
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 9470209
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 9314599

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide (CID 9470081) is (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide is CCOc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide?
The InChIKey is GVXWOOAZOFWOSN-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-4-26-17-9-7-15(12-19(17)29(24,25)22(2)3)21-20(23)10-6-14-5-8-16-18(11-14)28-13-27-16/h5-12H,4,13H2,1-3H3,(H,21,23)/b10-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide has a molecular weight of 418.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide is sourced from PubChem (CID 9470081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).