4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C21H20N6O3S — CID 121072880

IUPAC4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)cc1
InChIInChI=1S/C21H20N6O3S/c1-15-23-20(14-21(24-15)27-13-3-12-22-27)25-16-4-6-17(7-5-16)26-31(28,29)19-10-8-18(30-2)9-11-19/h3-14,26H,1-2H3,(H,23,24,25)
InChIKeyWLPSKMIDJPAZOV-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.52
Rot. Bonds7

About 4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 121072880) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID121072880
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)cc1
InChIInChI=1S/C21H20N6O3S/c1-15-23-20(14-21(24-15)27-13-3-12-22-27)25-16-4-6-17(7-5-16)26-31(28,29)19-10-8-18(30-2)9-11-19/h3-14,26H,1-2H3,(H,23,24,25)
InChIKeyWLPSKMIDJPAZOV-UHFFFAOYSA-N
XLogP3.52
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072896
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 121072899
4-acetyl-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310235
3,5-difluoro-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310247
2,5-dimethoxy-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310077
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122317343
1-ethyl-3,5-dimethyl-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-4-sulfonamide
CID 122290530
4-pyrazol-1-yl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122290772
4-methoxy-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474850
4-N-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 99980122
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
1-(4-ethoxyphenyl)-3-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 121072973

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 121072880) is 4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(-n4cccn4)nc(C)n3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is WLPSKMIDJPAZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-15-23-20(14-21(24-15)27-13-3-12-22-27)25-16-4-6-17(7-5-16)26-31(28,29)19-10-8-18(30-2)9-11-19/h3-14,26H,1-2H3,(H,23,24,25).
What are the key properties of 4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 436.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 121072880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).