8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid

C14H14N2O8S2 — CID 169449323

IUPAC8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid
SMILESCOc1ncccc1NS(=O)(=O)c1ccc(S(=O)(=O)O)c2c1OCCO2
InChIInChI=1S/C14H14N2O8S2/c1-22-14-9(3-2-6-15-14)16-25(17,18)10-4-5-11(26(19,20)21)13-12(10)23-7-8-24-13/h2-6,16H,7-8H2,1H3,(H,19,20,21)
InChIKeyFLARYIYXQGJMBJ-UHFFFAOYSA-N
MW402.41 g/mol
LogP0.91
Rot. Bonds5

About 8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid

8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid (PubChem CID 169449323) has the molecular formula C14H14N2O8S2 and a molecular weight of 402.41 g/mol. Its IUPAC name is 8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid.

Molecular Properties

Compound Name8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid
PubChem CID169449323
Molecular FormulaC14H14N2O8S2
Molecular Weight402.41 g/mol
Exact Mass402.02
IUPAC Name8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid
SMILESCOc1ncccc1NS(=O)(=O)c1ccc(S(=O)(=O)O)c2c1OCCO2
InChIInChI=1S/C14H14N2O8S2/c1-22-14-9(3-2-6-15-14)16-25(17,18)10-4-5-11(26(19,20)21)13-12(10)23-7-8-24-13/h2-6,16H,7-8H2,1H3,(H,19,20,21)
InChIKeyFLARYIYXQGJMBJ-UHFFFAOYSA-N
XLogP0.91
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethoxy-N-(2-methoxy-3-pyridinyl)benzenesulfonamide
CID 47038313
N-(2-methoxy-3-pyridinyl)propane-2-sulfonamide
CID 62998946
N-(2-methoxy-3-pyridinyl)-3-methylquinoline-8-sulfonamide
CID 47038312
4-bromo-N-(2-methoxy-3-pyridinyl)-3-methylbenzenesulfonamide
CID 47038316
N-(2-methoxy-3-pyridinyl)-2-methyl-5-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 46966844
2-hydroxy-N-[2-(4-methoxyphenoxy)-3-pyridinyl]-5-methylbenzenesulfonamide
CID 71886438
2-hydroxy-N-(2-methoxy-3-pyridinyl)acetamide
CID 126992524
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-(1,2-oxazol-5-yl)benzenesulfonamide
CID 154837995
methyl 2-[(2-chloro-3-pyridinyl)sulfonylamino]benzoate
CID 43422913
4-chloro-3-[(4-fluorophenyl)sulfamoyl]-N-(2-methoxy-3-pyridinyl)benzamide
CID 55869382
2-chloro-N-(2-methoxyphenyl)-5-[[(2-methoxypyridine-3-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 46556857
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(2-methoxy-3-pyridinyl)urea
CID 55745003

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid?
The IUPAC name of 8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid (CID 169449323) is 8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid.
What is the SMILES notation for 8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid?
The canonical SMILES for 8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid is COc1ncccc1NS(=O)(=O)c1ccc(S(=O)(=O)O)c2c1OCCO2.
What is the InChIKey of 8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid?
The InChIKey is FLARYIYXQGJMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O8S2/c1-22-14-9(3-2-6-15-14)16-25(17,18)10-4-5-11(26(19,20)21)13-12(10)23-7-8-24-13/h2-6,16H,7-8H2,1H3,(H,19,20,21).
What are the key properties of 8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid?
8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid has a molecular weight of 402.41 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methoxy-3-pyridinyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonic acid is sourced from PubChem (CID 169449323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).