3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide

C21H20N6O2S — CID 16802107

IUPAC3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)cc1C
InChIInChI=1S/C21H20N6O2S/c1-15-4-9-19(14-16(15)2)30(28,29)26-18-7-5-17(6-8-18)23-20-10-11-21(25-24-20)27-13-3-12-22-27/h3-14,26H,1-2H3,(H,23,24)
InChIKeyKYMHXEOFUYPWLT-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.82
Rot. Bonds6

About 3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide

3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide (PubChem CID 16802107) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
PubChem CID16802107
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)cc1C
InChIInChI=1S/C21H20N6O2S/c1-15-4-9-19(14-16(15)2)30(28,29)26-18-7-5-17(6-8-18)23-20-10-11-21(25-24-20)27-13-3-12-22-27/h3-14,26H,1-2H3,(H,23,24)
InChIKeyKYMHXEOFUYPWLT-UHFFFAOYSA-N
XLogP3.82
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 16802116
5-chloro-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]thiophene-2-sulfonamide
CID 122292165
4-fluoro-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122292201
3-chloro-N-[4-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]benzenesulfonamide
CID 16802137
N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122292202
2,5-dimethyl-N-[4-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]benzenesulfonamide
CID 16802127
3,4-dimethyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297613
4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072880
3,4-dimethoxy-N-(6-pyrazol-1-yl-3-pyridinyl)benzenesulfonamide
CID 36618671
3,4-dimethyl-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 121074181
2,4-dimethyl-N-[4-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]benzenesulfonamide
CID 16802125
3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072896

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide (CID 16802107) is 3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is KYMHXEOFUYPWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-15-4-9-19(14-16(15)2)30(28,29)26-18-7-5-17(6-8-18)23-20-10-11-21(25-24-20)27-13-3-12-22-27/h3-14,26H,1-2H3,(H,23,24).
What are the key properties of 3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide?
3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 420.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 16802107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).