4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide

C22H28N6O3S — CID 121064553

IUPAC4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCCNc2ccc(Nc3cc(C)ccn3)nn2)cc1
InChIInChI=1S/C22H28N6O3S/c1-3-4-15-31-18-5-7-19(8-6-18)32(29,30)25-14-13-24-20-9-10-21(28-27-20)26-22-16-17(2)11-12-23-22/h5-12,16,25H,3-4,13-15H2,1-2H3,(H,24,27)(H,23,26,28)
InChIKeyAIQAKKNZZKZDIF-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.49
Rot. Bonds12

About 4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide

4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide (PubChem CID 121064553) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
PubChem CID121064553
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCCNc2ccc(Nc3cc(C)ccn3)nn2)cc1
InChIInChI=1S/C22H28N6O3S/c1-3-4-15-31-18-5-7-19(8-6-18)32(29,30)25-14-13-24-20-9-10-21(28-27-20)26-22-16-17(2)11-12-23-22/h5-12,16,25H,3-4,13-15H2,1-2H3,(H,24,27)(H,23,26,28)
InChIKeyAIQAKKNZZKZDIF-UHFFFAOYSA-N
XLogP3.49
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 121064562
3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064547
3,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064606
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-pentoxybenzamide
CID 122288653
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122315452
3-chloro-2-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122288723
3,5-dimethyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1H-pyrazole-4-sulfonamide
CID 122288738
N-[2-(methylamino)ethyl]-4-pentoxybenzenesulfonamide
CID 119973145
4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314847
2-methoxy-5-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethylsulfamoyl]benzamide
CID 122315706
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide (CID 121064553) is 4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)NCCNc2ccc(Nc3cc(C)ccn3)nn2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is AIQAKKNZZKZDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-3-4-15-31-18-5-7-19(8-6-18)32(29,30)25-14-13-24-20-9-10-21(28-27-20)26-22-16-17(2)11-12-23-22/h5-12,16,25H,3-4,13-15H2,1-2H3,(H,24,27)(H,23,26,28).
What are the key properties of 4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 456.57 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 121064553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).