2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole

C25H29F2N3O3S2 — CID 92818935

About 2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole

2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole (PubChem CID 92818935) has the molecular formula C25H29F2N3O3S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
• PubChem CID: 92818935
• Molecular Formula: C25H29F2N3O3S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
• SMILES: C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccc(F)cc2F)n3C[C@@H]2CCCO2)C1
• InChI: InChI=1S/C25H29F2N3O3S2/c1-17-4-2-10-29(14-17)35(31,32)21-8-9-24-23(13-21)28-25(30(24)15-20-5-3-11-33-20)34-16-18-6-7-19(26)12-22(18)27/h6-9,12-13,17,20H,2-5,10-11,14-16H2,1H3/t17-,20+/m1/s1
• InChIKey: ZRXXXPWAFUMSSV-XLIONFOSSA-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-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole?

The IUPAC name of 2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole (CID 92818935) is 2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole.

What is the SMILES notation for 2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole?

The canonical SMILES for 2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole is C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2ccc(F)cc2F)n3C[C@@H]2CCCO2)C1.

What is the InChIKey of 2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole?

The InChIKey is ZRXXXPWAFUMSSV-XLIONFOSSA-N. The full InChI is InChI=1S/C25H29F2N3O3S2/c1-17-4-2-10-29(14-17)35(31,32)21-8-9-24-23(13-21)28-25(30(24)15-20-5-3-11-33-20)34-16-18-6-7-19(26)12-22(18)27/h6-9,12-13,17,20H,2-5,10-11,14-16H2,1H3/t17-,20+/m1/s1.

What are the key properties of 2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole?

2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-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-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 92818935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).