N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide

C11H12N4O4S — CID 60915947

IUPACN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide
SMILESNc1cc2c(cc1NS(=O)(=O)c1cn[nH]c1)OCCO2
InChIInChI=1S/C11H12N4O4S/c12-8-3-10-11(19-2-1-18-10)4-9(8)15-20(16,17)7-5-13-14-6-7/h3-6,15H,1-2,12H2,(H,13,14)
InChIKeyHDBGINSHQFNQDX-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.56
Rot. Bonds3

About N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide (PubChem CID 60915947) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide
PubChem CID60915947
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide
SMILESNc1cc2c(cc1NS(=O)(=O)c1cn[nH]c1)OCCO2
InChIInChI=1S/C11H12N4O4S/c12-8-3-10-11(19-2-1-18-10)4-9(8)15-20(16,17)7-5-13-14-6-7/h3-6,15H,1-2,12H2,(H,13,14)
InChIKeyHDBGINSHQFNQDX-UHFFFAOYSA-N
XLogP0.56
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide (CID 60915947) is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide is Nc1cc2c(cc1NS(=O)(=O)c1cn[nH]c1)OCCO2.
What is the InChIKey of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide?
The InChIKey is HDBGINSHQFNQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c12-8-3-10-11(19-2-1-18-10)4-9(8)15-20(16,17)7-5-13-14-6-7/h3-6,15H,1-2,12H2,(H,13,14).
What are the key properties of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide?
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide has a molecular weight of 296.31 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 60915947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).