5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C21H19BrN6O3S — CID 121072952

IUPAC5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1
InChIInChI=1S/C21H19BrN6O3S/c1-2-31-18-9-4-15(22)12-19(18)32(29,30)27-17-7-5-16(6-8-17)26-20-13-21(24-14-23-20)28-11-3-10-25-28/h3-14,27H,2H2,1H3,(H,23,24,26)
InChIKeyYUYVTWOYNUBADF-UHFFFAOYSA-N
MW515.39 g/mol
LogP4.37
Rot. Bonds8

About 5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 121072952) has the molecular formula C21H19BrN6O3S and a molecular weight of 515.39 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID121072952
Molecular FormulaC21H19BrN6O3S
Molecular Weight515.39 g/mol
Exact Mass514.04
IUPAC Name5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1
InChIInChI=1S/C21H19BrN6O3S/c1-2-31-18-9-4-15(22)12-19(18)32(29,30)27-17-7-5-16(6-8-17)26-20-13-21(24-14-23-20)28-11-3-10-25-28/h3-14,27H,2H2,1H3,(H,23,24,26)
InChIKeyYUYVTWOYNUBADF-UHFFFAOYSA-N
XLogP4.37
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-bromo-2-ethoxy-N-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122304985
2-bromo-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122290773
5-bromo-2-ethoxy-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309189
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121074745
4-pyrazol-1-yl-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122290772
5-bromo-2-ethoxy-N-(4-ethylphenyl)benzenesulfonamide
CID 2236441
5-bromo-N-(4-cyanophenyl)-2-ethoxybenzenesulfonamide
CID 7939000
5-bromo-2-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 7938973
5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
CID 121135452
5-bromo-2-ethoxy-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 63822427
5-bromo-2-ethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 2473949
5-bromo-2-ethoxy-N-naphthalen-1-ylbenzenesulfonamide
CID 2394336

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 121072952) is 5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is YUYVTWOYNUBADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O3S/c1-2-31-18-9-4-15(22)12-19(18)32(29,30)27-17-7-5-16(6-8-17)26-20-13-21(24-14-23-20)28-11-3-10-25-28/h3-14,27H,2H2,1H3,(H,23,24,26).
What are the key properties of 5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 515.39 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 121072952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).