5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide

C20H18BrN5O3S2 — CID 122313646

About 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide

5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide (PubChem CID 122313646) has the molecular formula C20H18BrN5O3S2 and a molecular weight of 520.43 g/mol. Its IUPAC name is 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide
• PubChem CID: 122313646
• Molecular Formula: C20H18BrN5O3S2
• Molecular Weight: 520.43 g/mol
• Exact Mass: 519.00
• IUPAC Name: 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide
• SMILES: Cc1nc(Oc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)cc(-n2cnc(C)c2C)n1
• InChI: InChI=1S/C20H18BrN5O3S2/c1-12-13(2)26(11-22-12)18-10-19(24-14(3)23-18)29-16-6-4-15(5-7-16)25-31(27,28)20-9-8-17(21)30-20/h4-11,25H,1-3H3
• InChIKey: IZRMOMXJMDESGS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide?

The IUPAC name of 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide (CID 122313646) is 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide?

The canonical SMILES for 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide is Cc1nc(Oc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)cc(-n2cnc(C)c2C)n1.

What is the InChIKey of 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide?

The InChIKey is IZRMOMXJMDESGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3S2/c1-12-13(2)26(11-22-12)18-10-19(24-14(3)23-18)29-16-6-4-15(5-7-16)25-31(27,28)20-9-8-17(21)30-20/h4-11,25H,1-3H3.

What are the key properties of 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide?

5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide has a molecular weight of 520.43 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]oxyphenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 122313646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).