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

C26H32FN3O3S2 — CID 92818841

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

2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole (PubChem CID 92818841) has the molecular formula C26H32FN3O3S2 and a molecular weight of 517.69 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
• PubChem CID: 92818841
• Molecular Formula: C26H32FN3O3S2
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
• SMILES: Cc1ccc(F)cc1CSc1nc2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc2n1C[C@@H]1CCCO1
• InChI: InChI=1S/C26H32FN3O3S2/c1-18-5-3-11-29(15-18)35(31,32)23-9-10-25-24(14-23)28-26(30(25)16-22-6-4-12-33-22)34-17-20-13-21(27)8-7-19(20)2/h7-10,13-14,18,22H,3-6,11-12,15-17H2,1-2H3/t18-,22-/m0/s1
• InChIKey: VFYAKXDHUSSLQK-AVRDEDQJSA-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-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole?

The IUPAC name of 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole (CID 92818841) is 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole.

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

The canonical SMILES for 2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole is Cc1ccc(F)cc1CSc1nc2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc2n1C[C@@H]1CCCO1.

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

The InChIKey is VFYAKXDHUSSLQK-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H32FN3O3S2/c1-18-5-3-11-29(15-18)35(31,32)23-9-10-25-24(14-23)28-26(30(25)16-22-6-4-12-33-22)34-17-20-13-21(27)8-7-19(20)2/h7-10,13-14,18,22H,3-6,11-12,15-17H2,1-2H3/t18-,22-/m0/s1.

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

2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-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-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 92818841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).