2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole

C26H32FN3O3S2 — CID 129424410

About 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole

2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole (PubChem CID 129424410) has the molecular formula C26H32FN3O3S2 and a molecular weight of 517.69 g/mol. Its IUPAC name is 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
• PubChem CID: 129424410
• Molecular Formula: C26H32FN3O3S2
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
• SMILES: Cc1cccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3n2C[C@H]2CCCO2)c1F
• InChI: InChI=1S/C26H32FN3O3S2/c1-18-6-4-12-29(15-18)35(31,32)22-10-11-24-23(14-22)28-26(30(24)16-21-9-5-13-33-21)34-17-20-8-3-7-19(2)25(20)27/h3,7-8,10-11,14,18,21H,4-6,9,12-13,15-17H2,1-2H3/t18-,21-/m1/s1
• InChIKey: MGRRPMXQCISLFY-WIYYLYMNSA-N
• XLogP: 5.38
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole?

The IUPAC name of 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole (CID 129424410) is 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole.

What is the SMILES notation for 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole?

The canonical SMILES for 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole is Cc1cccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3n2C[C@H]2CCCO2)c1F.

What is the InChIKey of 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole?

The InChIKey is MGRRPMXQCISLFY-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H32FN3O3S2/c1-18-6-4-12-29(15-18)35(31,32)22-10-11-24-23(14-22)28-26(30(24)16-21-9-5-13-33-21)34-17-20-8-3-7-19(2)25(20)27/h3,7-8,10-11,14,18,21H,4-6,9,12-13,15-17H2,1-2H3/t18-,21-/m1/s1.

What are the key properties of 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole?

2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole has a molecular weight of 517.69 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 129424410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).