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

C20H16Br2ClN5O2S — CID 21065731

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

2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide (PubChem CID 21065731) has the molecular formula C20H16Br2ClN5O2S and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 21065731
• Molecular Formula: C20H16Br2ClN5O2S
• Molecular Weight: 585.71 g/mol
• Exact Mass: 582.91
• IUPAC Name: 2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide
• SMILES: O=S(=O)(NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccccc1Br
• InChI: InChI=1S/C20H16Br2ClN5O2S/c21-14-6-2-4-8-18(14)31(29,30)26-10-9-24-19-11-17(13-5-1-3-7-16(13)23)27-20-15(22)12-25-28(19)20/h1-8,11-12,24,26H,9-10H2
• InChIKey: ZXPOTXSCTAMFCH-UHFFFAOYSA-N
• XLogP: 4.97
• 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	585.71
LogP ≤ 5	4.97
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 2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of 2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide (CID 21065731) is 2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide.

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

The canonical SMILES for 2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1ccccc1Br.

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

The InChIKey is ZXPOTXSCTAMFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2ClN5O2S/c21-14-6-2-4-8-18(14)31(29,30)26-10-9-24-19-11-17(13-5-1-3-7-16(13)23)27-20-15(22)12-25-28(19)20/h1-8,11-12,24,26H,9-10H2.

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

2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 585.71 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 21065731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).