(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

C19H19NO8S — CID 1158032

IUPAC(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C19H19NO8S/c1-25-16-7-12(4-6-18(21)22)9-17(19(16)26-2)29(23,24)20-10-13-3-5-14-15(8-13)28-11-27-14/h3-9,20H,10-11H2,1-2H3,(H,21,22)/b6-4+
InChIKeyLRNREMGFJGZAAJ-GQCTYLIASA-N
MW421.43 g/mol
LogP2.01
Rot. Bonds8

About (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 1158032) has the molecular formula C19H19NO8S and a molecular weight of 421.43 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID1158032
Molecular FormulaC19H19NO8S
Molecular Weight421.43 g/mol
Exact Mass421.08
IUPAC Name(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C19H19NO8S/c1-25-16-7-12(4-6-18(21)22)9-17(19(16)26-2)29(23,24)20-10-13-3-5-14-15(8-13)28-11-27-14/h3-9,20H,10-11H2,1-2H3,(H,21,22)/b6-4+
InChIKeyLRNREMGFJGZAAJ-GQCTYLIASA-N
XLogP2.01
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 1158032) is (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1OC.
What is the InChIKey of (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is LRNREMGFJGZAAJ-GQCTYLIASA-N. The full InChI is InChI=1S/C19H19NO8S/c1-25-16-7-12(4-6-18(21)22)9-17(19(16)26-2)29(23,24)20-10-13-3-5-14-15(8-13)28-11-27-14/h3-9,20H,10-11H2,1-2H3,(H,21,22)/b6-4+.
What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 421.43 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 1158032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).