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

C25H30BrN3O3S2 — CID 98341542

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

2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole (PubChem CID 98341542) has the molecular formula C25H30BrN3O3S2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
• PubChem CID: 98341542
• Molecular Formula: C25H30BrN3O3S2
• Molecular Weight: 564.57 g/mol
• Exact Mass: 563.09
• IUPAC Name: 2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
• SMILES: C[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Br)c2)n3C[C@@H]2CCCO2)C1
• InChI: InChI=1S/C25H30BrN3O3S2/c1-18-5-3-11-28(15-18)34(30,31)22-9-10-24-23(14-22)27-25(29(24)16-21-8-4-12-32-21)33-17-19-6-2-7-20(26)13-19/h2,6-7,9-10,13-14,18,21H,3-5,8,11-12,15-17H2,1H3/t18-,21-/m0/s1
• InChIKey: LCWGVAGNXMRSSV-RXVVDRJESA-N
• XLogP: 5.69
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole (CID 98341542) is 2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole.

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

The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole is C[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Br)c2)n3C[C@@H]2CCCO2)C1.

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

The InChIKey is LCWGVAGNXMRSSV-RXVVDRJESA-N. The full InChI is InChI=1S/C25H30BrN3O3S2/c1-18-5-3-11-28(15-18)34(30,31)22-9-10-24-23(14-22)27-25(29(24)16-21-8-4-12-32-21)33-17-19-6-2-7-20(26)13-19/h2,6-7,9-10,13-14,18,21H,3-5,8,11-12,15-17H2,1H3/t18-,21-/m0/s1.

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

2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole has a molecular weight of 564.57 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 98341542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).