1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

C44H44ClFN10O4S2 — CID 160592095

About 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (PubChem CID 160592095) has the molecular formula C44H44ClFN10O4S2 and a molecular weight of 895.49 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.

Molecular Properties

• Compound Name: 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
• PubChem CID: 160592095
• Molecular Formula: C44H44ClFN10O4S2
• Molecular Weight: 895.49 g/mol
• Exact Mass: 894.27
• IUPAC Name: 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
• SMILES: O=S(=O)(c1ccc(Cl)cc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1.O=S(=O)(c1ccc(F)cc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1
• InChI: InChI=1S/C22H22ClN5O2S.C22H22FN5O2S/c2*23-19-2-4-20(5-3-19)31(29,30)28-9-7-16(8-10-28)14-27-15-24-21-11-17(1-6-22(21)27)18-12-25-26-13-18/h2*1-6,11-13,15-16H,7-10,14H2,(H,25,26)
• InChIKey: RDDUYMZUSSEXPJ-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 167.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.49
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?

The IUPAC name of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (CID 160592095) is 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.

What is the SMILES notation for 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?

The canonical SMILES for 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is O=S(=O)(c1ccc(Cl)cc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1.O=S(=O)(c1ccc(F)cc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1.

What is the InChIKey of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?

The InChIKey is RDDUYMZUSSEXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S.C22H22FN5O2S/c2*23-19-2-4-20(5-3-19)31(29,30)28-9-7-16(8-10-28)14-27-15-24-21-11-17(1-6-22(21)27)18-12-25-26-13-18/h2*1-6,11-13,15-16H,7-10,14H2,(H,25,26).

What are the key properties of 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?

1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole has a molecular weight of 895.49 g/mol, XLogP of 7.85, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole;1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is sourced from PubChem (CID 160592095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).