4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole

C13H22ClN3O2S — CID 63400810

IUPAC4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole
SMILESCCn1cc(S(=O)(=O)N2CCCC2CCCCl)nc1C
InChIInChI=1S/C13H22ClN3O2S/c1-3-16-10-13(15-11(16)2)20(18,19)17-9-5-7-12(17)6-4-8-14/h10,12H,3-9H2,1-2H3
InChIKeyBVGBBMVBQDNMOV-UHFFFAOYSA-N
MW319.86 g/mol
LogP2.38
Rot. Bonds6

About 4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole

4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole (PubChem CID 63400810) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole.

Molecular Properties

Compound Name4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole
PubChem CID63400810
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole
SMILESCCn1cc(S(=O)(=O)N2CCCC2CCCCl)nc1C
InChIInChI=1S/C13H22ClN3O2S/c1-3-16-10-13(15-11(16)2)20(18,19)17-9-5-7-12(17)6-4-8-14/h10,12H,3-9H2,1-2H3
InChIKeyBVGBBMVBQDNMOV-UHFFFAOYSA-N
XLogP2.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316553
2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid
CID 62065329
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3-methylpiperidin-2-amine
CID 107070823
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62066251
1-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-N-methylethanamine
CID 63852803
2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 62357127
2-(3-chloropropyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 63400723
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 77041861
1-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanone
CID 63846427
N-cyclopentyl-1-ethyl-2-methylimidazole-4-sulfonamide
CID 64591191
(2R)-1-(2-methyl-1-propylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923251
(3S,4R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidine-3,4-diol
CID 79409931

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole?
The IUPAC name of 4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole (CID 63400810) is 4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole.
What is the SMILES notation for 4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole?
The canonical SMILES for 4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole is CCn1cc(S(=O)(=O)N2CCCC2CCCCl)nc1C.
What is the InChIKey of 4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole?
The InChIKey is BVGBBMVBQDNMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-3-16-10-13(15-11(16)2)20(18,19)17-9-5-7-12(17)6-4-8-14/h10,12H,3-9H2,1-2H3.
What are the key properties of 4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole?
4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole has a molecular weight of 319.86 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole is sourced from PubChem (CID 63400810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).