7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C16H15NO6S — CID 56818798

IUPAC7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2
InChIInChI=1S/C16H15NO6S/c1-17(11-5-3-2-4-6-11)24(20,21)12-9-13(16(18)19)15-14(10-12)22-7-8-23-15/h2-6,9-10H,7-8H2,1H3,(H,18,19)
InChIKeySTECFDZWCALUCH-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.98
Rot. Bonds4

About 7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 56818798) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID56818798
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2
InChIInChI=1S/C16H15NO6S/c1-17(11-5-3-2-4-6-11)24(20,21)12-9-13(16(18)19)15-14(10-12)22-7-8-23-15/h2-6,9-10H,7-8H2,1H3,(H,18,19)
InChIKeySTECFDZWCALUCH-UHFFFAOYSA-N
XLogP1.98
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 56818798) is 7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is CN(c1ccccc1)S(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2.
What is the InChIKey of 7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is STECFDZWCALUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-17(11-5-3-2-4-6-11)24(20,21)12-9-13(16(18)19)15-14(10-12)22-7-8-23-15/h2-6,9-10H,7-8H2,1H3,(H,18,19).
What are the key properties of 7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methyl(phenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 56818798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).