1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine

C14H18Cl3NO2S — CID 83219941

IUPAC1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl
InChIInChI=1S/C14H18Cl3NO2S/c1-3-11-5-4-9(2)18(11)21(19,20)14-6-10(8-15)12(16)7-13(14)17/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyGKEOLGCIWGSJJG-UHFFFAOYSA-N
MW370.73 g/mol
LogP4.68
Rot. Bonds4

About 1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine

1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine (PubChem CID 83219941) has the molecular formula C14H18Cl3NO2S and a molecular weight of 370.73 g/mol. Its IUPAC name is 1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine.

Molecular Properties

Compound Name1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine
PubChem CID83219941
Molecular FormulaC14H18Cl3NO2S
Molecular Weight370.73 g/mol
Exact Mass369.01
IUPAC Name1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine
SMILESCCC1CCC(C)N1S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl
InChIInChI=1S/C14H18Cl3NO2S/c1-3-11-5-4-9(2)18(11)21(19,20)14-6-10(8-15)12(16)7-13(14)17/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyGKEOLGCIWGSJJG-UHFFFAOYSA-N
XLogP4.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.73
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine?
The IUPAC name of 1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine (CID 83219941) is 1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine.
What is the SMILES notation for 1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine?
The canonical SMILES for 1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine is CCC1CCC(C)N1S(=O)(=O)c1cc(CCl)c(Cl)cc1Cl.
What is the InChIKey of 1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine?
The InChIKey is GKEOLGCIWGSJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NO2S/c1-3-11-5-4-9(2)18(11)21(19,20)14-6-10(8-15)12(16)7-13(14)17/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of 1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine?
1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine has a molecular weight of 370.73 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dichloro-5-(chloromethyl)phenyl]sulfonyl-2-ethyl-5-methylpyrrolidine is sourced from PubChem (CID 83219941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).