N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H22N4O4S — CID 113044728

IUPACN-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCCCNc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C17H22N4O4S/c1-2-3-4-9-18-16-7-8-17(20-19-16)21-26(22,23)13-5-6-14-15(12-13)25-11-10-24-14/h5-8,12H,2-4,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyPPCIWOVVZTZZRY-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.65
Rot. Bonds8

About N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 113044728) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID113044728
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCCCCCNc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C17H22N4O4S/c1-2-3-4-9-18-16-7-8-17(20-19-16)21-26(22,23)13-5-6-14-15(12-13)25-11-10-24-14/h5-8,12H,2-4,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyPPCIWOVVZTZZRY-UHFFFAOYSA-N
XLogP2.65
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
CID 113044727
N-[6-(butylamino)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113009544
N-[6-(3-methoxypropylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
CID 113039612
N-[5-(propylamino)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113023518
N-(5-butyl-1H-pyrazol-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 126789295
4-ethoxy-N-[6-(pentylamino)pyridazin-3-yl]benzenesulfonamide
CID 113044745
1-methyl-2-oxo-N-[6-(pentylamino)pyridazin-3-yl]-3H-indole-5-sulfonamide
CID 113044741
N-[6-(butylamino)pyridazin-3-yl]-4-fluorobenzenesulfonamide
CID 16942060
N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
CID 113038278
N-[6-(azepan-1-yl)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113045406
N-[6-(pentylamino)pyridazin-3-yl]methanesulfonamide
CID 113044700
N-[6-(propylamino)-3-pyridinyl]-1,3-benzodioxole-5-sulfonamide
CID 113009130

Frequently Asked Questions

What is the IUPAC name of N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 113044728) is N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CCCCCNc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is PPCIWOVVZTZZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-2-3-4-9-18-16-7-8-17(20-19-16)21-26(22,23)13-5-6-14-15(12-13)25-11-10-24-14/h5-8,12H,2-4,9-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 378.45 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(pentylamino)pyridazin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 113044728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).