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

C19H20N2O6S — CID 7921757

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O6S/c1-21(2)28(23,24)14-6-8-16(25-3)15(11-14)20-19(22)9-5-13-4-7-17-18(10-13)27-12-26-17/h4-11H,12H2,1-3H3,(H,20,22)/b9-5+
InChIKeyXVJBWHBCFWHKJJ-WEVVVXLNSA-N
MW404.44 g/mol
LogP2.33
Rot. Bonds6

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

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide (PubChem CID 7921757) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
PubChem CID7921757
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O6S/c1-21(2)28(23,24)14-6-8-16(25-3)15(11-14)20-19(22)9-5-13-4-7-17-18(10-13)27-12-26-17/h4-11H,12H2,1-3H3,(H,20,22)/b9-5+
InChIKeyXVJBWHBCFWHKJJ-WEVVVXLNSA-N
XLogP2.33
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.33
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

3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate
CID 8838661
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 16562986
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 9470081
3-(3,4-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 1179409
(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide
CID 60575422
1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 8766374
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-methylpropanamide
CID 8838745

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide (CID 7921757) is (E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide is COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
The InChIKey is XVJBWHBCFWHKJJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-21(2)28(23,24)14-6-8-16(25-3)15(11-14)20-19(22)9-5-13-4-7-17-18(10-13)27-12-26-17/h4-11H,12H2,1-3H3,(H,20,22)/b9-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide has a molecular weight of 404.44 g/mol, XLogP of 2.33, 6 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-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 7921757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).