4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole

C12H20ClN3O2S — CID 63400626

IUPAC4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(CCl)C2)nc1C
InChIInChI=1S/C12H20ClN3O2S/c1-3-5-15-9-12(14-10(15)2)19(17,18)16-6-4-11(7-13)8-16/h9,11H,3-8H2,1-2H3
InChIKeyOPEQYDZCECYOAX-UHFFFAOYSA-N
MW305.83 g/mol
LogP1.85
Rot. Bonds5

About 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole

4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole (PubChem CID 63400626) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole.

Molecular Properties

Compound Name4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole
PubChem CID63400626
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC Name4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(CCl)C2)nc1C
InChIInChI=1S/C12H20ClN3O2S/c1-3-5-15-9-12(14-10(15)2)19(17,18)16-6-4-11(7-13)8-16/h9,11H,3-8H2,1-2H3
InChIKeyOPEQYDZCECYOAX-UHFFFAOYSA-N
XLogP1.85
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 51.85
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 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole?
The IUPAC name of 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole (CID 63400626) is 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole.
What is the SMILES notation for 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole?
The canonical SMILES for 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole is CCCn1cc(S(=O)(=O)N2CCC(CCl)C2)nc1C.
What is the InChIKey of 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole?
The InChIKey is OPEQYDZCECYOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-3-5-15-9-12(14-10(15)2)19(17,18)16-6-4-11(7-13)8-16/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole?
4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole has a molecular weight of 305.83 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-2-methyl-1-propylimidazole is sourced from PubChem (CID 63400626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).