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

C21H19BrClN5O2S — CID 21067490

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

N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 21067490) has the molecular formula C21H19BrClN5O2S and a molecular weight of 520.84 g/mol. Its IUPAC name is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide
• PubChem CID: 21067490
• Molecular Formula: C21H19BrClN5O2S
• Molecular Weight: 520.84 g/mol
• Exact Mass: 519.01
• IUPAC Name: N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)NCCNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C21H19BrClN5O2S/c1-14-6-8-15(9-7-14)31(29,30)26-11-10-24-20-12-19(16-4-2-3-5-18(16)23)27-21-17(22)13-25-28(20)21/h2-9,12-13,24,26H,10-11H2,1H3
• InChIKey: FEALAFGZSVOIHD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.84
LogP ≤ 5	4.51
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-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide (CID 21067490) is N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1.

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

The InChIKey is FEALAFGZSVOIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5O2S/c1-14-6-8-15(9-7-14)31(29,30)26-11-10-24-20-12-19(16-4-2-3-5-18(16)23)27-21-17(22)13-25-28(20)21/h2-9,12-13,24,26H,10-11H2,1H3.

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

N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 520.84 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 21067490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).