N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C27H28BrN5O6S — CID 11006709

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 11006709) has the molecular formula C27H28BrN5O6S and a molecular weight of 630.52 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
• PubChem CID: 11006709
• Molecular Formula: C27H28BrN5O6S
• Molecular Weight: 630.52 g/mol
• Exact Mass: 629.09
• IUPAC Name: N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
• SMILES: COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)c1
• InChI: InChI=1S/C27H28BrN5O6S/c1-27(2,3)18-8-10-22(11-9-18)40(34,35)33-24-23(39-21-7-5-6-20(14-21)36-4)25(32-17-31-24)37-12-13-38-26-29-15-19(28)16-30-26/h5-11,14-17H,12-13H2,1-4H3,(H,31,32,33)
• InChIKey: AGPLLYFPTUREDN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 134.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 11006709) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)c1.

What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

The InChIKey is AGPLLYFPTUREDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O6S/c1-27(2,3)18-8-10-22(11-9-18)40(34,35)33-24-23(39-21-7-5-6-20(14-21)36-4)25(32-17-31-24)37-12-13-38-26-29-15-19(28)16-30-26/h5-11,14-17H,12-13H2,1-4H3,(H,31,32,33).

What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 630.52 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(3-methoxyphenoxy)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 11006709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).