8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

C11H13NO6S — CID 6455322

IUPAC8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCCO2
InChIInChI=1S/C11H13NO6S/c1-12-19(15,16)7-5-8(11(13)14)10-9(6-7)17-3-2-4-18-10/h5-6,12H,2-4H2,1H3,(H,13,14)
InChIKeyNVPVEVRROMBZSH-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.45
Rot. Bonds3

About 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid

8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid (PubChem CID 6455322) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid.

Molecular Properties

Compound Name8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
PubChem CID6455322
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
SMILESCNS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCCO2
InChIInChI=1S/C11H13NO6S/c1-12-19(15,16)7-5-8(11(13)14)10-9(6-7)17-3-2-4-18-10/h5-6,12H,2-4H2,1H3,(H,13,14)
InChIKeyNVPVEVRROMBZSH-UHFFFAOYSA-N
XLogP0.45
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The IUPAC name of 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid (CID 6455322) is 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid.
What is the SMILES notation for 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The canonical SMILES for 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid is CNS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCCO2.
What is the InChIKey of 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
The InChIKey is NVPVEVRROMBZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-12-19(15,16)7-5-8(11(13)14)10-9(6-7)17-3-2-4-18-10/h5-6,12H,2-4H2,1H3,(H,13,14).
What are the key properties of 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid?
8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid has a molecular weight of 287.29 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid is sourced from PubChem (CID 6455322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).