5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide

C50H64Br2IN11O9S3 — CID 159167176

About 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide

5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide (PubChem CID 159167176) has the molecular formula C50H64Br2IN11O9S3 and a molecular weight of 1346.04 g/mol. Its IUPAC name is 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide
• PubChem CID: 159167176
• Molecular Formula: C50H64Br2IN11O9S3
• Molecular Weight: 1346.04 g/mol
• Exact Mass: 1343.15
• IUPAC Name: 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide
• SMILES: CC(C)(C)NS(=O)(=O)c1cc(Br)c[nH]c1=O.CC(C)I.CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.CC(C)Oc1ncc(Br)cc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C26H25N7O3S.C12H19BrN2O3S.C9H13BrN2O3S.C3H7I/c1-17(2)36-26-22(37(27,34)35)14-19(15-30-26)24-31-25(29-16-20-10-6-7-12-28-20)23-21(11-13-33(23)32-24)18-8-4-3-5-9-18;1-8(2)18-11-10(6-9(13)7-14-11)19(16,17)15-12(3,4)5;1-9(2,3)12-16(14,15)7-4-6(10)5-11-8(7)13;1-3(2)4/h3-15,17H,16H2,1-2H3,(H2,27,34,35)(H,29,31,32);6-8,15H,1-5H3;4-5,12H,1-3H3,(H,11,13);3H,1-2H3
• InChIKey: KLFIRIXYTRCKRE-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 284.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.04
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide?

The IUPAC name of 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide (CID 159167176) is 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide.

What is the SMILES notation for 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide?

The canonical SMILES for 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cc(Br)c[nH]c1=O.CC(C)I.CC(C)Oc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)cc1S(N)(=O)=O.CC(C)Oc1ncc(Br)cc1S(=O)(=O)NC(C)(C)C.

What is the InChIKey of 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide?

The InChIKey is KLFIRIXYTRCKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3S.C12H19BrN2O3S.C9H13BrN2O3S.C3H7I/c1-17(2)36-26-22(37(27,34)35)14-19(15-30-26)24-31-25(29-16-20-10-6-7-12-28-20)23-21(11-13-33(23)32-24)18-8-4-3-5-9-18;1-8(2)18-11-10(6-9(13)7-14-11)19(16,17)15-12(3,4)5;1-9(2,3)12-16(14,15)7-4-6(10)5-11-8(7)13;1-3(2)4/h3-15,17H,16H2,1-2H3,(H2,27,34,35)(H,29,31,32);6-8,15H,1-5H3;4-5,12H,1-3H3,(H,11,13);3H,1-2H3.

What are the key properties of 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide?

5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide has a molecular weight of 1346.04 g/mol, XLogP of 9.65, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-tert-butyl-2-oxo-1H-pyridine-3-sulfonamide;5-bromo-N-tert-butyl-2-propan-2-yloxypyridine-3-sulfonamide;2-iodopropane;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-propan-2-yloxypyridine-3-sulfonamide is sourced from PubChem (CID 159167176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).