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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Related Compounds

2-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115561063
2-ethyl-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-imidazole
CID 64596839
1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-4-methylpiperidin-3-ol
CID 102959041
3-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79170789
1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]pyrrolidine-3-carboxamide
CID 114082404
2-[1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidin-4-yl]-1H-benzimidazole
CID 131934260
2-ethyl-5-[3-(3-methylphenoxy)azetidin-1-yl]sulfonyl-1H-imidazole
CID 131892364
1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-3-methylpyrrolidin-3-ol
CID 103357441
7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 64577576
2-(bromomethyl)-1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]piperidine
CID 80676618
4-(2-chloroethoxy)-N-methyl-N-propan-2-ylpiperidine-1-sulfonamide
CID 82701865
7-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 131902416

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).