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

C17H15NO7S — CID 1325325

IUPAC(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO7S/c1-23-14-5-2-11(3-7-17(19)20)8-16(14)26(21,22)18-12-4-6-13-15(9-12)25-10-24-13/h2-9,18H,10H2,1H3,(H,19,20)/b7-3+
InChIKeySUVLXUQLZLMUFB-XVNBXDOJSA-N
MW377.37 g/mol
LogP2.32
Rot. Bonds6

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

(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 1325325) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID1325325
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO7S/c1-23-14-5-2-11(3-7-17(19)20)8-16(14)26(21,22)18-12-4-6-13-15(9-12)25-10-24-13/h2-9,18H,10H2,1H3,(H,19,20)/b7-3+
InChIKeySUVLXUQLZLMUFB-XVNBXDOJSA-N
XLogP2.32
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid (CID 1325325) is (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is SUVLXUQLZLMUFB-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H15NO7S/c1-23-14-5-2-11(3-7-17(19)20)8-16(14)26(21,22)18-12-4-6-13-15(9-12)25-10-24-13/h2-9,18H,10H2,1H3,(H,19,20)/b7-3+.
What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 377.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 1325325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).