4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide

C20H24N6O3S — CID 121064893

IUPAC4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCNc2ccc(Nc3ccccn3)nn2)cc1C
InChIInChI=1S/C20H24N6O3S/c1-14-13-17(15(2)12-16(14)29-3)30(27,28)23-11-10-22-19-7-8-20(26-25-19)24-18-6-4-5-9-21-18/h4-9,12-13,23H,10-11H2,1-3H3,(H,22,25)(H,21,24,26)
InChIKeyHNOLXLFKXMRQKP-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.63
Rot. Bonds9

About 4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide

4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide (PubChem CID 121064893) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
PubChem CID121064893
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCNc2ccc(Nc3ccccn3)nn2)cc1C
InChIInChI=1S/C20H24N6O3S/c1-14-13-17(15(2)12-16(14)29-3)30(27,28)23-11-10-22-19-7-8-20(26-25-19)24-18-6-4-5-9-21-18/h4-9,12-13,23H,10-11H2,1-3H3,(H,22,25)(H,21,24,26)
InChIKeyHNOLXLFKXMRQKP-UHFFFAOYSA-N
XLogP2.63
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.63
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

2,4,5-trimethyl-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122326776
4-methoxy-3-methyl-N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122326780
2,5-dimethyl-4-propoxy-N-pyridin-2-ylbenzenesulfonamide
CID 2991807
4-pyrazol-1-yl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122289030
N-(3-aminopropyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 28754094
4-methoxy-N-(2-methoxyethyl)-2,5-dimethylbenzenesulfonamide
CID 15943934
4-methoxy-2,5-dimethyl-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121074768
4-bromo-5-methoxy-2-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 16644702
4-methoxy-2-methyl-5-propan-2-yl-N-pyridin-2-ylbenzenesulfonamide
CID 2986032
3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064547
N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 94633814
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 121064562

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide (CID 121064893) is 4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCCNc2ccc(Nc3ccccn3)nn2)cc1C.
What is the InChIKey of 4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is HNOLXLFKXMRQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-14-13-17(15(2)12-16(14)29-3)30(27,28)23-11-10-22-19-7-8-20(26-25-19)24-18-6-4-5-9-21-18/h4-9,12-13,23H,10-11H2,1-3H3,(H,22,25)(H,21,24,26).
What are the key properties of 4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide?
4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 428.52 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,5-dimethyl-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 121064893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).