2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole

C15H20ClN3O2S — CID 3872324

IUPAC2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(CCl)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C15H20ClN3O2S/c1-2-19-14-7-6-12(10-13(14)17-15(19)11-16)22(20,21)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyLFZOAQKFRFNKEO-UHFFFAOYSA-N
MW341.86 g/mol
LogP2.97
Rot. Bonds4

About 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole

2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole (PubChem CID 3872324) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole
PubChem CID3872324
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole
SMILESCCn1c(CCl)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C15H20ClN3O2S/c1-2-19-14-7-6-12(10-13(14)17-15(19)11-16)22(20,21)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyLFZOAQKFRFNKEO-UHFFFAOYSA-N
XLogP2.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole (CID 3872324) is 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole is CCn1c(CCl)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole?
The InChIKey is LFZOAQKFRFNKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-2-19-14-7-6-12(10-13(14)17-15(19)11-16)22(20,21)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole?
2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole has a molecular weight of 341.86 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole is sourced from PubChem (CID 3872324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).