N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C27H30F2N6O4S — CID 71116423

About N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 71116423) has the molecular formula C27H30F2N6O4S and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 71116423
• Molecular Formula: C27H30F2N6O4S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)n(CCCNCC4CCCO4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C27H30F2N6O4S/c1-38-26-23(34-40(36,37)25-8-6-19(28)14-21(25)29)12-18(15-32-26)17-5-7-22-24(13-17)35(27(30)33-22)10-3-9-31-16-20-4-2-11-39-20/h5-8,12-15,20,31,34H,2-4,9-11,16H2,1H3,(H2,30,33)
• InChIKey: CAAPYHLSPKYALL-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 71116423) is N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)n(CCCNCC4CCCO4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is CAAPYHLSPKYALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O4S/c1-38-26-23(34-40(36,37)25-8-6-19(28)14-21(25)29)12-18(15-32-26)17-5-7-22-24(13-17)35(27(30)33-22)10-3-9-31-16-20-4-2-11-39-20/h5-8,12-15,20,31,34H,2-4,9-11,16H2,1H3,(H2,30,33).

What are the key properties of N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 572.64 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-3-[3-(oxolan-2-ylmethylamino)propyl]benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 71116423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).