4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine

C12H20ClN3O3S — CID 82701864

IUPAC4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine
SMILESCCc1ncc(S(=O)(=O)N2CCC(OCCCl)CC2)[nH]1
InChIInChI=1S/C12H20ClN3O3S/c1-2-11-14-9-12(15-11)20(17,18)16-6-3-10(4-7-16)19-8-5-13/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyJDJMDJJECHYLGL-UHFFFAOYSA-N
MW321.83 g/mol
LogP1.38
Rot. Bonds6

About 4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine

4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine (PubChem CID 82701864) has the molecular formula C12H20ClN3O3S and a molecular weight of 321.83 g/mol. Its IUPAC name is 4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine
PubChem CID82701864
Molecular FormulaC12H20ClN3O3S
Molecular Weight321.83 g/mol
Exact Mass321.09
IUPAC Name4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine
SMILESCCc1ncc(S(=O)(=O)N2CCC(OCCCl)CC2)[nH]1
InChIInChI=1S/C12H20ClN3O3S/c1-2-11-14-9-12(15-11)20(17,18)16-6-3-10(4-7-16)19-8-5-13/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyJDJMDJJECHYLGL-UHFFFAOYSA-N
XLogP1.38
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 51.38
H-Bond Donors ≤ 51
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 4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine?
The IUPAC name of 4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine (CID 82701864) is 4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine?
The canonical SMILES for 4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine is CCc1ncc(S(=O)(=O)N2CCC(OCCCl)CC2)[nH]1.
What is the InChIKey of 4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine?
The InChIKey is JDJMDJJECHYLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3S/c1-2-11-14-9-12(15-11)20(17,18)16-6-3-10(4-7-16)19-8-5-13/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine?
4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine has a molecular weight of 321.83 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethoxy)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine is sourced from PubChem (CID 82701864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).