N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide

C12H13N3O4S — CID 102692392

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCCO2)c1ccn[nH]1
InChIInChI=1S/C12H13N3O4S/c16-20(17,12-3-4-13-15-12)14-8-9-1-2-10-11(7-9)19-6-5-18-10/h1-4,7,14H,5-6,8H2,(H,13,15)
InChIKeyOKBHVQHYDWWUMM-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.66
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide (PubChem CID 102692392) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide
PubChem CID102692392
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCCO2)c1ccn[nH]1
InChIInChI=1S/C12H13N3O4S/c16-20(17,12-3-4-13-15-12)14-8-9-1-2-10-11(7-9)19-6-5-18-10/h1-4,7,14H,5-6,8H2,(H,13,15)
InChIKeyOKBHVQHYDWWUMM-UHFFFAOYSA-N
XLogP0.66
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide (CID 102692392) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide is O=S(=O)(NCc1ccc2c(c1)OCCO2)c1ccn[nH]1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide?
The InChIKey is OKBHVQHYDWWUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-20(17,12-3-4-13-15-12)14-8-9-1-2-10-11(7-9)19-6-5-18-10/h1-4,7,14H,5-6,8H2,(H,13,15).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide has a molecular weight of 295.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 102692392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).