4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide

C23H19Br2N5O4S — CID 10875868

About 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide

4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 10875868) has the molecular formula C23H19Br2N5O4S and a molecular weight of 621.31 g/mol. Its IUPAC name is 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 10875868
• Molecular Formula: C23H19Br2N5O4S
• Molecular Weight: 621.31 g/mol
• Exact Mass: 618.95
• IUPAC Name: 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
• SMILES: Cc1ccc(-c2c(NS(=O)(=O)c3ccc(Br)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
• InChI: InChI=1S/C23H19Br2N5O4S/c1-15-2-4-16(5-3-15)20-21(30-35(31,32)19-8-6-17(24)7-9-19)28-14-29-22(20)33-10-11-34-23-26-12-18(25)13-27-23/h2-9,12-14H,10-11H2,1H3,(H,28,29,30)
• InChIKey: RDDZFWZPPNRMEF-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.31
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (CID 10875868) is 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccc(Br)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.

What is the InChIKey of 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?

The InChIKey is RDDZFWZPPNRMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2N5O4S/c1-15-2-4-16(5-3-15)20-21(30-35(31,32)19-8-6-17(24)7-9-19)28-14-29-22(20)33-10-11-34-23-26-12-18(25)13-27-23/h2-9,12-14H,10-11H2,1H3,(H,28,29,30).

What are the key properties of 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?

4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 621.31 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10875868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).