N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide

C19H18N4O4S — CID 113050274

IUPACN-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(Nc3ccc4c(c3)OCO4)nn2)c1
InChIInChI=1S/C19H18N4O4S/c1-12-3-4-13(2)17(9-12)28(24,25)23-19-8-7-18(21-22-19)20-14-5-6-15-16(10-14)27-11-26-15/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVOQOODHGBKZKCA-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.37
Rot. Bonds5

About N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide

N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 113050274) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID113050274
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(Nc3ccc4c(c3)OCO4)nn2)c1
InChIInChI=1S/C19H18N4O4S/c1-12-3-4-13(2)17(9-12)28(24,25)23-19-8-7-18(21-22-19)20-14-5-6-15-16(10-14)27-11-26-15/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVOQOODHGBKZKCA-UHFFFAOYSA-N
XLogP3.37
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]ethanesulfonamide
CID 113050265
N-[6-(3-chloroanilino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide
CID 113047502
N-[6-(cyclopropylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide
CID 113038129
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-methylbenzenesulfonamide
CID 113041877
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258
N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758954
N-[6-(4-fluoroanilino)pyridazin-3-yl]-2,4-dimethylbenzenesulfonamide
CID 113047318
N-[6-(2,5-dimethylanilino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113016930
N-[5-(2,4-dimethylanilino)-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113032001
6-(1,3-benzodioxol-5-ylamino)-N-propylpyridazine-3-carboxamide
CID 109109368
N-[6-(3,4-dimethylanilino)pyridazin-3-yl]methanesulfonamide
CID 113046385
N-[6-(3-chloro-4-methylanilino)pyridazin-3-yl]-4-methylbenzenesulfonamide
CID 113047802

Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide (CID 113050274) is N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Nc3ccc4c(c3)OCO4)nn2)c1.
What is the InChIKey of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is VOQOODHGBKZKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12-3-4-13(2)17(9-12)28(24,25)23-19-8-7-18(21-22-19)20-14-5-6-15-16(10-14)27-11-26-15/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide?
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 398.44 g/mol, XLogP of 3.37, 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]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 113050274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).