4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole

C15H21N3O2S — CID 82000573

IUPAC4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc2[nH]c(CCC3CCNCC3)nc12
InChIInChI=1S/C15H21N3O2S/c1-21(19,20)13-4-2-3-12-15(13)18-14(17-12)6-5-11-7-9-16-10-8-11/h2-4,11,16H,5-10H2,1H3,(H,17,18)
InChIKeyFVPXZZNWTLGCMY-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.90
Rot. Bonds4

About 4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole

4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole (PubChem CID 82000573) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole
PubChem CID82000573
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc2[nH]c(CCC3CCNCC3)nc12
InChIInChI=1S/C15H21N3O2S/c1-21(19,20)13-4-2-3-12-15(13)18-14(17-12)6-5-11-7-9-16-10-8-11/h2-4,11,16H,5-10H2,1H3,(H,17,18)
InChIKeyFVPXZZNWTLGCMY-UHFFFAOYSA-N
XLogP1.90
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole?
The IUPAC name of 4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole (CID 82000573) is 4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole.
What is the SMILES notation for 4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole?
The canonical SMILES for 4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole is CS(=O)(=O)c1cccc2[nH]c(CCC3CCNCC3)nc12.
What is the InChIKey of 4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole?
The InChIKey is FVPXZZNWTLGCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-21(19,20)13-4-2-3-12-15(13)18-14(17-12)6-5-11-7-9-16-10-8-11/h2-4,11,16H,5-10H2,1H3,(H,17,18).
What are the key properties of 4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole?
4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole has a molecular weight of 307.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(2-piperidin-4-ylethyl)-1H-benzimidazole is sourced from PubChem (CID 82000573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).