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

C22H20BrClFN5O2S — CID 21067888

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

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 21067888) has the molecular formula C22H20BrClFN5O2S and a molecular weight of 552.86 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide
• PubChem CID: 21067888
• Molecular Formula: C22H20BrClFN5O2S
• Molecular Weight: 552.86 g/mol
• Exact Mass: 551.02
• IUPAC Name: N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide
• SMILES: Cc1ccc(F)cc1S(=O)(=O)NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
• InChI: InChI=1S/C22H20BrClFN5O2S/c1-14-7-8-15(25)11-20(14)33(31,32)28-10-4-9-26-21-12-19(16-5-2-3-6-18(16)24)29-22-17(23)13-27-30(21)22/h2-3,5-8,11-13,26,28H,4,9-10H2,1H3
• InChIKey: AFWUENRWLHYEOX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.86
LogP ≤ 5	5.04
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-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide?

The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide (CID 21067888) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide.

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

The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.

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

The InChIKey is AFWUENRWLHYEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFN5O2S/c1-14-7-8-15(25)11-20(14)33(31,32)28-10-4-9-26-21-12-19(16-5-2-3-6-18(16)24)29-22-17(23)13-27-30(21)22/h2-3,5-8,11-13,26,28H,4,9-10H2,1H3.

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

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 552.86 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 21067888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).