1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine

C16H24ClNO2S — CID 83218804

IUPAC1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine
SMILESCCc1ccc(S(=O)(=O)N2C(C)CCC2CC)cc1CCl
InChIInChI=1S/C16H24ClNO2S/c1-4-13-7-9-16(10-14(13)11-17)21(19,20)18-12(3)6-8-15(18)5-2/h7,9-10,12,15H,4-6,8,11H2,1-3H3
InChIKeyVZFJZLUAHBGSJV-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.94
Rot. Bonds5

About 1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine

1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine (PubChem CID 83218804) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine
PubChem CID83218804
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Name1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine
SMILESCCc1ccc(S(=O)(=O)N2C(C)CCC2CC)cc1CCl
InChIInChI=1S/C16H24ClNO2S/c1-4-13-7-9-16(10-14(13)11-17)21(19,20)18-12(3)6-8-15(18)5-2/h7,9-10,12,15H,4-6,8,11H2,1-3H3
InChIKeyVZFJZLUAHBGSJV-UHFFFAOYSA-N
XLogP3.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.94
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-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine?
The IUPAC name of 1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine (CID 83218804) is 1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine.
What is the SMILES notation for 1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine?
The canonical SMILES for 1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine is CCc1ccc(S(=O)(=O)N2C(C)CCC2CC)cc1CCl.
What is the InChIKey of 1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine?
The InChIKey is VZFJZLUAHBGSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-4-13-7-9-16(10-14(13)11-17)21(19,20)18-12(3)6-8-15(18)5-2/h7,9-10,12,15H,4-6,8,11H2,1-3H3.
What are the key properties of 1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine?
1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine has a molecular weight of 329.89 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-4-ethylphenyl]sulfonyl-2-ethyl-5-methylpyrrolidine is sourced from PubChem (CID 83218804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).