N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide

C14H14N4O4S — CID 113038278

IUPACN-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
SMILESC=CCNc1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C14H14N4O4S/c1-2-7-15-13-5-6-14(17-16-13)18-23(19,20)10-3-4-11-12(8-10)22-9-21-11/h2-6,8H,1,7,9H2,(H,15,16)(H,17,18)
InChIKeyFQBNHAWQDUDZOF-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.60
Rot. Bonds6

About N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide

N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 113038278) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
PubChem CID113038278
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC NameN-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
SMILESC=CCNc1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C14H14N4O4S/c1-2-7-15-13-5-6-14(17-16-13)18-23(19,20)10-3-4-11-12(8-10)22-9-21-11/h2-6,8H,1,7,9H2,(H,15,16)(H,17,18)
InChIKeyFQBNHAWQDUDZOF-UHFFFAOYSA-N
XLogP1.60
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
CID 113044727
N-[6-(3-methoxypropylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
CID 113039612
2-oxo-N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-dihydroindole-5-sulfonamide
CID 113038293
N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110351
N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113044728
1-acetyl-N-[6-(prop-2-enylamino)pyridazin-3-yl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 113038296
N-[5-[(2-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113026562
N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113026762
N-[6-(propylamino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113009130
N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113045406
N-[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-2-methylbenzenesulfonamide
CID 113041877
N-(5-phenyl-1H-pyrazol-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110868216

Frequently Asked Questions

What is the IUPAC name of N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide (CID 113038278) is N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide is C=CCNc1ccc(NS(=O)(=O)c2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is FQBNHAWQDUDZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-2-7-15-13-5-6-14(17-16-13)18-23(19,20)10-3-4-11-12(8-10)22-9-21-11/h2-6,8H,1,7,9H2,(H,15,16)(H,17,18).
What are the key properties of N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide?
N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 334.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 113038278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).