4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide

C22H20Br2ClN5O2S — CID 21066368

About 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide

4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide (PubChem CID 21066368) has the molecular formula C22H20Br2ClN5O2S and a molecular weight of 613.76 g/mol. Its IUPAC name is 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide
• PubChem CID: 21066368
• Molecular Formula: C22H20Br2ClN5O2S
• Molecular Weight: 613.76 g/mol
• Exact Mass: 610.94
• IUPAC Name: 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide
• SMILES: CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C22H20Br2ClN5O2S/c1-29(33(31,32)16-9-7-15(23)8-10-16)12-4-11-26-21-13-20(17-5-2-3-6-19(17)25)28-22-18(24)14-27-30(21)22/h2-3,5-10,13-14,26H,4,11-12H2,1H3
• InChIKey: NHSNJHQRDNNGHD-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 79.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide?

The IUPAC name of 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide (CID 21066368) is 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide.

What is the SMILES notation for 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide?

The canonical SMILES for 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)S(=O)(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide?

The InChIKey is NHSNJHQRDNNGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2ClN5O2S/c1-29(33(31,32)16-9-7-15(23)8-10-16)12-4-11-26-21-13-20(17-5-2-3-6-19(17)25)28-22-18(24)14-27-30(21)22/h2-3,5-10,13-14,26H,4,11-12H2,1H3.

What are the key properties of 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide?

4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide has a molecular weight of 613.76 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 21066368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).