N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C27H29F2N5O3S — CID 123539042

About N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 123539042) has the molecular formula C27H29F2N5O3S and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 123539042
• Molecular Formula: C27H29F2N5O3S
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: CCCCOc1ncc(-c2ccc3nc(N)n(C4CCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C27H29F2N5O3S/c1-2-3-12-37-26-23(33-38(35,36)25-11-9-19(28)15-21(25)29)13-18(16-31-26)17-8-10-22-24(14-17)34(27(30)32-22)20-6-4-5-7-20/h8-11,13-16,20,33H,2-7,12H2,1H3,(H2,30,32)
• InChIKey: YMTMNTUNIRVFHH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 123539042) is N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CCCCOc1ncc(-c2ccc3nc(N)n(C4CCCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is YMTMNTUNIRVFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O3S/c1-2-3-12-37-26-23(33-38(35,36)25-11-9-19(28)15-21(25)29)13-18(16-31-26)17-8-10-22-24(14-17)34(27(30)32-22)20-6-4-5-7-20/h8-11,13-16,20,33H,2-7,12H2,1H3,(H2,30,32).

What are the key properties of N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 541.62 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-amino-3-cyclopentylbenzimidazol-5-yl)-2-butoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 123539042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).