N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

C30H20Br2N8O2S — CID 10417406

About N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide (PubChem CID 10417406) has the molecular formula C30H20Br2N8O2S and a molecular weight of 716.42 g/mol. Its IUPAC name is N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
• PubChem CID: 10417406
• Molecular Formula: C30H20Br2N8O2S
• Molecular Weight: 716.42 g/mol
• Exact Mass: 713.98
• IUPAC Name: N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(-c2ccccc2)nc2c(Br)cnn12)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1
• InChI: InChI=1S/C30H20Br2N8O2S/c31-23-17-33-39-27(15-25(36-29(23)39)19-7-3-1-4-8-19)35-21-11-13-22(14-12-21)43(41,42)38-28-16-26(20-9-5-2-6-10-20)37-30-24(32)18-34-40(28)30/h1-18,35,38H
• InChIKey: VAEZGTLZCVQQJT-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 118.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.42
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?

The IUPAC name of N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide (CID 10417406) is N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide.

What is the SMILES notation for N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?

The canonical SMILES for N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide is O=S(=O)(Nc1cc(-c2ccccc2)nc2c(Br)cnn12)c1ccc(Nc2cc(-c3ccccc3)nc3c(Br)cnn23)cc1.

What is the InChIKey of N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?

The InChIKey is VAEZGTLZCVQQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br2N8O2S/c31-23-17-33-39-27(15-25(36-29(23)39)19-7-3-1-4-8-19)35-21-11-13-22(14-12-21)43(41,42)38-28-16-26(20-9-5-2-6-10-20)37-30-24(32)18-34-40(28)30/h1-18,35,38H.

What are the key properties of N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide?

N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide has a molecular weight of 716.42 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4-[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide is sourced from PubChem (CID 10417406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).