2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole

C21H25N3O2S — CID 71458601

IUPAC2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole
SMILESCCCS(=O)(=O)c1ccc2nc(N3CCCC(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H25N3O2S/c1-2-13-27(25,26)18-10-11-19-20(14-18)23-21(22-19)24-12-6-9-17(15-24)16-7-4-3-5-8-16/h3-5,7-8,10-11,14,17H,2,6,9,12-13,15H2,1H3,(H,22,23)
InChIKeyJLDBDEDSLXNINW-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.13
Rot. Bonds5

About 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole

2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole (PubChem CID 71458601) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole
PubChem CID71458601
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole
SMILESCCCS(=O)(=O)c1ccc2nc(N3CCCC(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H25N3O2S/c1-2-13-27(25,26)18-10-11-19-20(14-18)23-21(22-19)24-12-6-9-17(15-24)16-7-4-3-5-8-16/h3-5,7-8,10-11,14,17H,2,6,9,12-13,15H2,1H3,(H,22,23)
InChIKeyJLDBDEDSLXNINW-UHFFFAOYSA-N
XLogP4.13
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole (CID 71458601) is 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole is CCCS(=O)(=O)c1ccc2nc(N3CCCC(c4ccccc4)C3)[nH]c2c1.
What is the InChIKey of 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole?
The InChIKey is JLDBDEDSLXNINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-2-13-27(25,26)18-10-11-19-20(14-18)23-21(22-19)24-12-6-9-17(15-24)16-7-4-3-5-8-16/h3-5,7-8,10-11,14,17H,2,6,9,12-13,15H2,1H3,(H,22,23).
What are the key properties of 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole?
2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole has a molecular weight of 383.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 71458601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).