N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide

C23H23BrFN5O2S — CID 142871299

About N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide

N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide (PubChem CID 142871299) has the molecular formula C23H23BrFN5O2S and a molecular weight of 532.44 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide
• PubChem CID: 142871299
• Molecular Formula: C23H23BrFN5O2S
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.07
• IUPAC Name: N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide
• SMILES: Cc1ccccc1-c1cc(NCCCCNS(=O)(=O)c2ccccc2F)n2ncc(Br)c2n1
• InChI: InChI=1S/C23H23BrFN5O2S/c1-16-8-2-3-9-17(16)20-14-22(30-23(29-20)18(24)15-27-30)26-12-6-7-13-28-33(31,32)21-11-5-4-10-19(21)25/h2-5,8-11,14-15,26,28H,6-7,12-13H2,1H3
• InChIKey: STSWMLCVDXAGAM-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
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 N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide?

The IUPAC name of N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide (CID 142871299) is N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide.

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

The canonical SMILES for N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide is Cc1ccccc1-c1cc(NCCCCNS(=O)(=O)c2ccccc2F)n2ncc(Br)c2n1.

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

The InChIKey is STSWMLCVDXAGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN5O2S/c1-16-8-2-3-9-17(16)20-14-22(30-23(29-20)18(24)15-27-30)26-12-6-7-13-28-33(31,32)21-11-5-4-10-19(21)25/h2-5,8-11,14-15,26,28H,6-7,12-13H2,1H3.

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

N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide has a molecular weight of 532.44 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 142871299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).