5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide

C28H32N6O5S — CID 71116330

About 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide

5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide (PubChem CID 71116330) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide
• PubChem CID: 71116330
• Molecular Formula: C28H32N6O5S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.22
• IUPAC Name: 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NC1CCOCC1
• InChI: InChI=1S/C28H32N6O5S/c1-37-27-26(40(35,36)32-21-8-12-38-13-9-21)17-20(18-30-27)19-2-7-24-25(16-19)34(28(29)31-24)23-5-3-22(4-6-23)33-10-14-39-15-11-33/h2-7,16-18,21,32H,8-15H2,1H3,(H2,29,31)
• InChIKey: ANHJFSATPMEBJO-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide?

The IUPAC name of 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide (CID 71116330) is 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide.

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

The canonical SMILES for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide is COc1ncc(-c2ccc3nc(N)n(-c4ccc(N5CCOCC5)cc4)c3c2)cc1S(=O)(=O)NC1CCOCC1.

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

The InChIKey is ANHJFSATPMEBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-37-27-26(40(35,36)32-21-8-12-38-13-9-21)17-20(18-30-27)19-2-7-24-25(16-19)34(28(29)31-24)23-5-3-22(4-6-23)33-10-14-39-15-11-33/h2-7,16-18,21,32H,8-15H2,1H3,(H2,29,31).

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

5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide has a molecular weight of 564.67 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-2-methoxy-N-(oxan-4-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 71116330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).