N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide

C21H27N7O3S — CID 122323971

IUPACN-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc(-n3nc(C)c(C)c3C)nn2)c(C)c1
InChIInChI=1S/C21H27N7O3S/c1-13-12-18(24-17(5)29)6-7-19(13)32(30,31)23-11-10-22-20-8-9-21(26-25-20)28-16(4)14(2)15(3)27-28/h6-9,12,23H,10-11H2,1-5H3,(H,22,25)(H,24,29)
InChIKeyZQWIDTCTSVGIPM-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.24
Rot. Bonds8

About N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide

N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide (PubChem CID 122323971) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide
PubChem CID122323971
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC NameN-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc(-n3nc(C)c(C)c3C)nn2)c(C)c1
InChIInChI=1S/C21H27N7O3S/c1-13-12-18(24-17(5)29)6-7-19(13)32(30,31)23-11-10-22-20-8-9-21(26-25-20)28-16(4)14(2)15(3)27-28/h6-9,12,23H,10-11H2,1-5H3,(H,22,25)(H,24,29)
InChIKeyZQWIDTCTSVGIPM-UHFFFAOYSA-N
XLogP2.24
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.24
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

N-[4-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]-3-methylphenyl]acetamide
CID 122293238
2,4-dimethyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122323705
3,5-difluoro-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122323949
3-fluoro-4-methoxy-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122323958
N-[3-methyl-4-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]phenyl]acetamide
CID 122327735
N-[3-methyl-4-[[4-[6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]sulfamoyl]phenyl]acetamide
CID 122311402
1,3,5-trimethyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrazole-4-carboxamide
CID 122323865
N-[4-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethylsulfamoyl]-3-methylphenyl]acetamide
CID 122324763
1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122324002
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-5-fluoro-2-methylbenzenesulfonamide
CID 56699508
5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122293202
4-phenyl-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122323625

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide (CID 122323971) is N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NCCNc2ccc(-n3nc(C)c(C)c3C)nn2)c(C)c1.
What is the InChIKey of N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide?
The InChIKey is ZQWIDTCTSVGIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-13-12-18(24-17(5)29)6-7-19(13)32(30,31)23-11-10-22-20-8-9-21(26-25-20)28-16(4)14(2)15(3)27-28/h6-9,12,23H,10-11H2,1-5H3,(H,22,25)(H,24,29).
What are the key properties of N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide?
N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide has a molecular weight of 457.56 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 122323971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).