3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine

C13H18BrNO2S — CID 114801831

IUPAC3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
SMILESCc1cccc(S(=O)(=O)N2CCC(CCBr)C2)c1
InChIInChI=1S/C13H18BrNO2S/c1-11-3-2-4-13(9-11)18(16,17)15-8-6-12(10-15)5-7-14/h2-4,9,12H,5-8,10H2,1H3
InChIKeyMJQYASAPIASQET-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.79
Rot. Bonds4

About 3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine

3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine (PubChem CID 114801831) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
PubChem CID114801831
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
SMILESCc1cccc(S(=O)(=O)N2CCC(CCBr)C2)c1
InChIInChI=1S/C13H18BrNO2S/c1-11-3-2-4-13(9-11)18(16,17)15-8-6-12(10-15)5-7-14/h2-4,9,12H,5-8,10H2,1H3
InChIKeyMJQYASAPIASQET-UHFFFAOYSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
3-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 80675902
1-(3-methylphenyl)sulfonylpyrrolidin-3-amine
CID 62069516
3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine
CID 114801823
(3R)-1-(3-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291650
4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine
CID 114683757
3-(2-bromoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 114801835
3-(ethoxymethyl)-1-(3-methylphenyl)sulfonylpiperidine
CID 110418161
N-[[1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-2-amine
CID 63241431
1-[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]ethanamine
CID 103976185
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713
2-[1-(3-methylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64618229

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine (CID 114801831) is 3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine is Cc1cccc(S(=O)(=O)N2CCC(CCBr)C2)c1.
What is the InChIKey of 3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine?
The InChIKey is MJQYASAPIASQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-11-3-2-4-13(9-11)18(16,17)15-8-6-12(10-15)5-7-14/h2-4,9,12H,5-8,10H2,1H3.
What are the key properties of 3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine?
3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine has a molecular weight of 332.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 114801831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).