1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole

C21H25N3O2S — CID 3217760

IUPAC1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole
SMILESCc1ccc(S(=O)(=O)n2c(CN3CCCC(C)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H25N3O2S/c1-16-9-11-18(12-10-16)27(25,26)24-20-8-4-3-7-19(20)22-21(24)15-23-13-5-6-17(2)14-23/h3-4,7-12,17H,5-6,13-15H2,1-2H3
InChIKeyBVXMDSNCCAOGSA-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.81
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole

1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole (PubChem CID 3217760) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole
PubChem CID3217760
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole
SMILESCc1ccc(S(=O)(=O)n2c(CN3CCCC(C)C3)nc3ccccc32)cc1
InChIInChI=1S/C21H25N3O2S/c1-16-9-11-18(12-10-16)27(25,26)24-20-8-4-3-7-19(20)22-21(24)15-23-13-5-6-17(2)14-23/h3-4,7-12,17H,5-6,13-15H2,1-2H3
InChIKeyBVXMDSNCCAOGSA-UHFFFAOYSA-N
XLogP3.81
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole (CID 3217760) is 1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole is Cc1ccc(S(=O)(=O)n2c(CN3CCCC(C)C3)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole?
The InChIKey is BVXMDSNCCAOGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-16-9-11-18(12-10-16)27(25,26)24-20-8-4-3-7-19(20)22-21(24)15-23-13-5-6-17(2)14-23/h3-4,7-12,17H,5-6,13-15H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole?
1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole has a molecular weight of 383.52 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-[(3-methylpiperidin-1-yl)methyl]benzimidazole is sourced from PubChem (CID 3217760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).