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

C23H22BrClFN5O2S — CID 21068116

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

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 21068116) has the molecular formula C23H22BrClFN5O2S and a molecular weight of 566.88 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide
• PubChem CID: 21068116
• Molecular Formula: C23H22BrClFN5O2S
• Molecular Weight: 566.88 g/mol
• Exact Mass: 565.04
• IUPAC Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide
• SMILES: Cc1ccc(F)cc1S(=O)(=O)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
• InChI: InChI=1S/C23H22BrClFN5O2S/c1-15-8-9-16(26)12-21(15)34(32,33)29-11-5-4-10-27-22-13-20(17-6-2-3-7-19(17)25)30-23-18(24)14-28-31(22)23/h2-3,6-9,12-14,27,29H,4-5,10-11H2,1H3
• InChIKey: XHZLDNHPWKJFQK-UHFFFAOYSA-N
• XLogP: 5.43
• 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	566.88
LogP ≤ 5	5.43
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]-5-fluoro-2-methylbenzenesulfonamide?

The IUPAC name of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide (CID 21068116) is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide.

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

The canonical SMILES for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.

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

The InChIKey is XHZLDNHPWKJFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClFN5O2S/c1-15-8-9-16(26)12-21(15)34(32,33)29-11-5-4-10-27-22-13-20(17-6-2-3-7-19(17)25)30-23-18(24)14-28-31(22)23/h2-3,6-9,12-14,27,29H,4-5,10-11H2,1H3.

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

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 566.88 g/mol, XLogP of 5.43, 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]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 21068116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).