2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

C18H22N6O4S — CID 121072562

IUPAC2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2cc(-n3cccn3)nc(C)n2)c(OC)c1
InChIInChI=1S/C18H22N6O4S/c1-13-22-17(12-18(23-13)24-10-4-7-20-24)19-8-9-21-29(25,26)16-6-5-14(27-2)11-15(16)28-3/h4-7,10-12,21H,8-9H2,1-3H3,(H,19,22,23)
InChIKeyAQKKZBAELOMMCX-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.38
Rot. Bonds9

About 2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide

2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 121072562) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID121072562
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC Name2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2cc(-n3cccn3)nc(C)n2)c(OC)c1
InChIInChI=1S/C18H22N6O4S/c1-13-22-17(12-18(23-13)24-10-4-7-20-24)19-8-9-21-29(25,26)16-6-5-14(27-2)11-15(16)28-3/h4-7,10-12,21H,8-9H2,1-3H3,(H,19,22,23)
InChIKeyAQKKZBAELOMMCX-UHFFFAOYSA-N
XLogP1.38
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122290038
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122290051
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121074745
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide
CID 30868129
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122290039
1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122290006
2,5-dimethoxy-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310077
2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122294053
5-chloro-2-methoxy-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308758
2-(2-methoxyphenoxy)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122289854
N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylbenzenesulfonamide
CID 175751815
4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072880

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 121072562) is 2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCNc2cc(-n3cccn3)nc(C)n2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is AQKKZBAELOMMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-13-22-17(12-18(23-13)24-10-4-7-20-24)19-8-9-21-29(25,26)16-6-5-14(27-2)11-15(16)28-3/h4-7,10-12,21H,8-9H2,1-3H3,(H,19,22,23).
What are the key properties of 2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 418.48 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 121072562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).