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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Related Compounds

2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazole
CID 685518
Albendazole-2-aminosulfone
CID 88125
6-ethylsulfonyl-2-(2-phenyl-4-pyridinyl)-1H-benzimidazole
CID 70697155
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 780101
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353
2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole
CID 71458601
2-[4-(2-Methylsulfanyl-phenyl)-piperazin-1-ylmethyl]-1H-benzoimidazole
CID 9881000
2-Biphenyl-4-yl-6-(methylsulfonyl)-1H-benzimidazole
CID 44464942
6-(methylsulfonyl)-2-(2-phenylpyrimidin-5-yl)-1H-benzo[d]imidazole
CID 52945299
2-Tert-butyl-1-(piperidin-4-ylmethyl)-5-(4,4,4-trifluorobutylsulfonyl)benzimidazole
CID 57392500
4-[(2-Tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]thiane 1,1-dioxide
CID 57396050
5-(Azetidin-3-ylsulfonyl)-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazole
CID 58513574

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).