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

C22H19BrCl3N5O2S — CID 21068036

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

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide (PubChem CID 21068036) has the molecular formula C22H19BrCl3N5O2S and a molecular weight of 603.76 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide
• PubChem CID: 21068036
• Molecular Formula: C22H19BrCl3N5O2S
• Molecular Weight: 603.76 g/mol
• Exact Mass: 600.95
• IUPAC Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide
• SMILES: O=S(=O)(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H19BrCl3N5O2S/c23-16-13-28-31-21(12-19(30-22(16)31)15-5-1-2-6-17(15)25)27-9-3-4-10-29-34(32,33)20-8-7-14(24)11-18(20)26/h1-2,5-8,11-13,27,29H,3-4,9-10H2
• InChIKey: NCOJFUUPAZTYNC-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	6.29
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-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide?

The IUPAC name of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide (CID 21068036) is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide.

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

The canonical SMILES for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide is O=S(=O)(NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccc(Cl)cc1Cl.

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

The InChIKey is NCOJFUUPAZTYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl3N5O2S/c23-16-13-28-31-21(12-19(30-22(16)31)15-5-1-2-6-17(15)25)27-9-3-4-10-29-34(32,33)20-8-7-14(24)11-18(20)26/h1-2,5-8,11-13,27,29H,3-4,9-10H2.

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

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide has a molecular weight of 603.76 g/mol, XLogP of 6.29, 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-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 21068036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).