2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole

C17H25N3O2S — CID 71974599

IUPAC2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole
SMILESCCS(=O)(=O)N1CCCC(c2nc3ccccc3n2C(C)C)C1
InChIInChI=1S/C17H25N3O2S/c1-4-23(21,22)19-11-7-8-14(12-19)17-18-15-9-5-6-10-16(15)20(17)13(2)3/h5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3
InChIKeyPWFCXQRMIJGXBI-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.15
Rot. Bonds4

About 2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole

2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole (PubChem CID 71974599) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole
PubChem CID71974599
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole
SMILESCCS(=O)(=O)N1CCCC(c2nc3ccccc3n2C(C)C)C1
InChIInChI=1S/C17H25N3O2S/c1-4-23(21,22)19-11-7-8-14(12-19)17-18-15-9-5-6-10-16(15)20(17)13(2)3/h5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3
InChIKeyPWFCXQRMIJGXBI-UHFFFAOYSA-N
XLogP3.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole?
The IUPAC name of 2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole (CID 71974599) is 2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole?
The canonical SMILES for 2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole is CCS(=O)(=O)N1CCCC(c2nc3ccccc3n2C(C)C)C1.
What is the InChIKey of 2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole?
The InChIKey is PWFCXQRMIJGXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-4-23(21,22)19-11-7-8-14(12-19)17-18-15-9-5-6-10-16(15)20(17)13(2)3/h5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3.
What are the key properties of 2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole?
2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole has a molecular weight of 335.47 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpiperidin-3-yl)-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 71974599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).