5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide

C28H32N6O4S — CID 71131421

About 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide

5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide (PubChem CID 71131421) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide
• PubChem CID: 71131421
• Molecular Formula: C28H32N6O4S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.22
• IUPAC Name: 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C28H32N6O4S/c1-37-27-26(39(35,36)32-21-4-2-3-5-21)17-20(18-30-27)19-6-11-24-25(16-19)34(28(29)31-24)23-9-7-22(8-10-23)33-12-14-38-15-13-33/h6-11,16-18,21,32H,2-5,12-15H2,1H3,(H2,29,31)
• InChIKey: RXUOOAZIBDPWHW-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide?

The IUPAC name of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide (CID 71131421) is 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NC1CCCC1.

What is the InChIKey of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide?

The InChIKey is RXUOOAZIBDPWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-37-27-26(39(35,36)32-21-4-2-3-5-21)17-20(18-30-27)19-6-11-24-25(16-19)34(28(29)31-24)23-9-7-22(8-10-23)33-12-14-38-15-13-33/h6-11,16-18,21,32H,2-5,12-15H2,1H3,(H2,29,31).

What are the key properties of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide?

5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide has a molecular weight of 548.67 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-cyclopentyl-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 71131421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).