1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate

C19H19NO7S — CID 8766374

IUPAC1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H19NO7S/c1-20(2)28(22,23)18-10-13(4-7-16(18)24-3)5-9-19(21)27-14-6-8-15-17(11-14)26-12-25-15/h4-11H,12H2,1-3H3/b9-5+
InChIKeyREYLDILXJPAQTR-WEVVVXLNSA-N
MW405.43 g/mol
LogP2.29
Rot. Bonds6

About 1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate

1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate (PubChem CID 8766374) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
PubChem CID8766374
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H19NO7S/c1-20(2)28(22,23)18-10-13(4-7-16(18)24-3)5-9-19(21)27-14-6-8-15-17(11-14)26-12-25-15/h4-11H,12H2,1-3H3/b9-5+
InChIKeyREYLDILXJPAQTR-WEVVVXLNSA-N
XLogP2.29
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8766247
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 7921757
1,3-benzodioxol-5-yl (E)-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332553
1,3-benzodioxol-5-yl (E)-3-(3-bromophenyl)prop-2-enoate
CID 8899072
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 9470081
(6-amino-1,3-benzodioxol-5-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 44820134
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
(E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide
CID 9228023
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]prop-2-enamide
CID 6065136
2,3-dihydro-1,4-benzodioxin-6-yl (E)-3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 70332544

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of 1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate (CID 8766374) is 1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for 1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OCO3)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate?
The InChIKey is REYLDILXJPAQTR-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-20(2)28(22,23)18-10-13(4-7-16(18)24-3)5-9-19(21)27-14-6-8-15-17(11-14)26-12-25-15/h4-11H,12H2,1-3H3/b9-5+.
What are the key properties of 1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate?
1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate has a molecular weight of 405.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 8766374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).