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

C18H21BrN6O3S — CID 121074745

IUPAC5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCCNc1cc(-n2cccn2)nc(C)n1
InChIInChI=1S/C18H21BrN6O3S/c1-3-28-15-6-5-14(19)11-16(15)29(26,27)22-9-8-20-17-12-18(24-13(2)23-17)25-10-4-7-21-25/h4-7,10-12,22H,3,8-9H2,1-2H3,(H,20,23,24)
InChIKeyUOXYFDRKMVCDSN-UHFFFAOYSA-N
MW481.38 g/mol
LogP2.52
Rot. Bonds9

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

5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 121074745) has the molecular formula C18H21BrN6O3S and a molecular weight of 481.38 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID121074745
Molecular FormulaC18H21BrN6O3S
Molecular Weight481.38 g/mol
Exact Mass480.06
IUPAC Name5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NCCNc1cc(-n2cccn2)nc(C)n1
InChIInChI=1S/C18H21BrN6O3S/c1-3-28-15-6-5-14(19)11-16(15)29(26,27)22-9-8-20-17-12-18(24-13(2)23-17)25-10-4-7-21-25/h4-7,10-12,22H,3,8-9H2,1-2H3,(H,20,23,24)
InChIKeyUOXYFDRKMVCDSN-UHFFFAOYSA-N
XLogP2.52
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-ethoxy-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326681
2,4-dimethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 121072562
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-[4-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072952
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-sulfonamide
CID 122290039
5-bromo-2-ethoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121065174
1-(3-methylphenyl)-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122290006
N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-dihydroacenaphthylene-3-sulfonamide
CID 30868129
5-bromo-2-ethoxy-N-[4-(6-pyrazol-1-ylpyridazin-3-yl)oxyphenyl]benzenesulfonamide
CID 122304985
5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925
5-bromo-2-ethoxy-N-(2-quinolin-8-ylethyl)benzenesulfonamide
CID 16615074

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 121074745) is 5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)NCCNc1cc(-n2cccn2)nc(C)n1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is UOXYFDRKMVCDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O3S/c1-3-28-15-6-5-14(19)11-16(15)29(26,27)22-9-8-20-17-12-18(24-13(2)23-17)25-10-4-7-21-25/h4-7,10-12,22H,3,8-9H2,1-2H3,(H,20,23,24).
What are the key properties of 5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
5-bromo-2-ethoxy-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 481.38 g/mol, XLogP of 2.52, 9 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-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 121074745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).