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

C25H29F2N3O3S2 — CID 92819003

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

2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole (PubChem CID 92819003) has the molecular formula C25H29F2N3O3S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
• PubChem CID: 92819003
• Molecular Formula: C25H29F2N3O3S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-[(2,3-difluorophenyl)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(F)c2F)n3C[C@@H]2CCCO2)C1
• InChI: InChI=1S/C25H29F2N3O3S2/c1-17-5-3-11-29(14-17)35(31,32)20-9-10-23-22(13-20)28-25(30(23)15-19-7-4-12-33-19)34-16-18-6-2-8-21(26)24(18)27/h2,6,8-10,13,17,19H,3-5,7,11-12,14-16H2,1H3/t17-,19-/m0/s1
• InChIKey: RGRWBAVVTOJPRF-HKUYNNGSSA-N
• XLogP: 5.21
• 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	521.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole (CID 92819003) is 2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole.

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

The canonical SMILES for 2-[(2,3-difluorophenyl)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(F)c2F)n3C[C@@H]2CCCO2)C1.

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

The InChIKey is RGRWBAVVTOJPRF-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H29F2N3O3S2/c1-17-5-3-11-29(14-17)35(31,32)20-9-10-23-22(13-20)28-25(30(23)15-19-7-4-12-33-19)34-16-18-6-2-8-21(26)24(18)27/h2,6,8-10,13,17,19H,3-5,7,11-12,14-16H2,1H3/t17-,19-/m0/s1.

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

2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole has a molecular weight of 521.66 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 92819003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).