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

C16H15NO6S — CID 69167434

IUPAC7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1
InChIInChI=1S/C16H15NO6S/c1-17-24(20,21)12-4-2-10(3-5-12)11-8-13(16(18)19)15-14(9-11)22-6-7-23-15/h2-5,8-9,17H,6-7H2,1H3,(H,18,19)
InChIKeyPBTSHBXBZQDTHB-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.73
Rot. Bonds4

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

7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 69167434) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID69167434
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1
InChIInChI=1S/C16H15NO6S/c1-17-24(20,21)12-4-2-10(3-5-12)11-8-13(16(18)19)15-14(9-11)22-6-7-23-15/h2-5,8-9,17H,6-7H2,1H3,(H,18,19)
InChIKeyPBTSHBXBZQDTHB-UHFFFAOYSA-N
XLogP1.73
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 69167434) is 7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is CNS(=O)(=O)c1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)cc1.
What is the InChIKey of 7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is PBTSHBXBZQDTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-17-24(20,21)12-4-2-10(3-5-12)11-8-13(16(18)19)15-14(9-11)22-6-7-23-15/h2-5,8-9,17H,6-7H2,1H3,(H,18,19).
What are the key properties of 7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 349.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 69167434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).