3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid

C18H19NO6S — CID 56879014

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H19NO6S/c1-11(2)19-26(22,23)15-8-13(7-14(9-15)18(20)21)12-3-4-16-17(10-12)25-6-5-24-16/h3-4,7-11,19H,5-6H2,1-2H3,(H,20,21)
InChIKeyMZLZZTIOPQFFKN-UHFFFAOYSA-N
MW377.42 g/mol
LogP2.51
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid (PubChem CID 56879014) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid
PubChem CID56879014
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H19NO6S/c1-11(2)19-26(22,23)15-8-13(7-14(9-15)18(20)21)12-3-4-16-17(10-12)25-6-5-24-16/h3-4,7-11,19H,5-6H2,1-2H3,(H,20,21)
InChIKeyMZLZZTIOPQFFKN-UHFFFAOYSA-N
XLogP2.51
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid (CID 56879014) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid is CC(C)NS(=O)(=O)c1cc(C(=O)O)cc(-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid?
The InChIKey is MZLZZTIOPQFFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-11(2)19-26(22,23)15-8-13(7-14(9-15)18(20)21)12-3-4-16-17(10-12)25-6-5-24-16/h3-4,7-11,19H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid has a molecular weight of 377.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(propan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 56879014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).