2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole

C25H29ClFN3O3S2 — CID 46096180

About 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole

2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole (PubChem CID 46096180) has the molecular formula C25H29ClFN3O3S2 and a molecular weight of 538.11 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole.

Molecular Properties

• Compound Name: 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
• PubChem CID: 46096180
• Molecular Formula: C25H29ClFN3O3S2
• Molecular Weight: 538.11 g/mol
• Exact Mass: 537.13
• IUPAC Name: 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
• SMILES: CC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Cl)c2F)n3CC2CCCO2)C1
• InChI: InChI=1S/C25H29ClFN3O3S2/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
• InChIKey: MAQZSYMQQLUIRH-UHFFFAOYSA-N
• XLogP: 5.72
• 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	538.11
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole?

The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole (CID 46096180) is 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole.

What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole?

The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole is CC1CCCN(S(=O)(=O)c2ccc3c(c2)nc(SCc2cccc(Cl)c2F)n3CC2CCCO2)C1.

What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole?

The InChIKey is MAQZSYMQQLUIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O3S2/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.

What are the key properties of 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole?

2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole has a molecular weight of 538.11 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole is sourced from PubChem (CID 46096180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).