N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide

C13H14N4O4S — CID 113050265

IUPACN-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Nc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C13H14N4O4S/c1-2-22(18,19)17-13-6-5-12(15-16-13)14-9-3-4-10-11(7-9)21-8-20-10/h3-7H,2,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyHEOALTDOSVNLJG-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.71
Rot. Bonds5

About N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide

N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide (PubChem CID 113050265) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide
PubChem CID113050265
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC NameN-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Nc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C13H14N4O4S/c1-2-22(18,19)17-13-6-5-12(15-16-13)14-9-3-4-10-11(7-9)21-8-20-10/h3-7H,2,8H2,1H3,(H,14,15)(H,16,17)
InChIKeyHEOALTDOSVNLJG-UHFFFAOYSA-N
XLogP1.71
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]butane-1-sulfonamide
CID 113050339
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide
CID 113050274
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]ethanesulfonamide
CID 113036265
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]butanamide
CID 113050204
N-[6-(3,4-dimethylanilino)pyridazin-3-yl]ethanesulfonamide
CID 113046386
N-[6-(3,4-dimethoxyanilino)pyridazin-3-yl]ethanesulfonamide
CID 113048906
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-methylbutanamide
CID 113050208
6-(1,3-benzodioxol-5-ylamino)-N-propylpyridazine-3-carboxamide
CID 109109368
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113050244
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]propanamide
CID 113050284
N-[4-[[6-(ethylsulfonylamino)pyridazin-3-yl]amino]phenyl]acetamide
CID 113049321
6-(1,3-benzodioxol-5-ylamino)-N-[3-(dimethylamino)propyl]pyridazine-3-carboxamide
CID 109116094

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide (CID 113050265) is N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Nc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide?
The InChIKey is HEOALTDOSVNLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-2-22(18,19)17-13-6-5-12(15-16-13)14-9-3-4-10-11(7-9)21-8-20-10/h3-7H,2,8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide?
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide is sourced from PubChem (CID 113050265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).