2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole

C15H21N3O2S — CID 82000708

IUPAC2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole
SMILESCCC1(c2nc3c(S(C)(=O)=O)cccc3[nH]2)CCCNC1
InChIInChI=1S/C15H21N3O2S/c1-3-15(8-5-9-16-10-15)14-17-11-6-4-7-12(13(11)18-14)21(2,19)20/h4,6-7,16H,3,5,8-10H2,1-2H3,(H,17,18)
InChIKeyCJRPCAMZCGPKPJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.00
Rot. Bonds3

About 2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole

2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole (PubChem CID 82000708) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole
PubChem CID82000708
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole
SMILESCCC1(c2nc3c(S(C)(=O)=O)cccc3[nH]2)CCCNC1
InChIInChI=1S/C15H21N3O2S/c1-3-15(8-5-9-16-10-15)14-17-11-6-4-7-12(13(11)18-14)21(2,19)20/h4,6-7,16H,3,5,8-10H2,1-2H3,(H,17,18)
InChIKeyCJRPCAMZCGPKPJ-UHFFFAOYSA-N
XLogP2.00
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole (CID 82000708) is 2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole is CCC1(c2nc3c(S(C)(=O)=O)cccc3[nH]2)CCCNC1.
What is the InChIKey of 2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole?
The InChIKey is CJRPCAMZCGPKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-15(8-5-9-16-10-15)14-17-11-6-4-7-12(13(11)18-14)21(2,19)20/h4,6-7,16H,3,5,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole?
2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole has a molecular weight of 307.42 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpiperidin-3-yl)-4-methylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 82000708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).