3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine

C14H20BrNO2S — CID 114801823

IUPAC3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(CCBr)C2)c1
InChIInChI=1S/C14H20BrNO2S/c1-11-3-4-12(2)14(9-11)19(17,18)16-8-6-13(10-16)5-7-15/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyXXCLQFFBSWBXMX-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.10
Rot. Bonds4

About 3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine

3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine (PubChem CID 114801823) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine
PubChem CID114801823
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(CCBr)C2)c1
InChIInChI=1S/C14H20BrNO2S/c1-11-3-4-12(2)14(9-11)19(17,18)16-8-6-13(10-16)5-7-15/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyXXCLQFFBSWBXMX-UHFFFAOYSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.10
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

3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
CID 114801831
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
1-(2,5-dimethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980300
1-(2,5-dimethylphenyl)sulfonyl-4-isocyanatopiperidine
CID 28941143
(3R,4S)-1-(2,5-dimethylphenyl)sulfonyl-4-propylpyrrolidin-3-amine
CID 72845583
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 27234823
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63597096
3-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine
CID 114800338
(2S,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510214
(2R,6S)-4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7510211

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine (CID 114801823) is 3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine is Cc1ccc(C)c(S(=O)(=O)N2CCC(CCBr)C2)c1.
What is the InChIKey of 3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine?
The InChIKey is XXCLQFFBSWBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-11-3-4-12(2)14(9-11)19(17,18)16-8-6-13(10-16)5-7-15/h3-4,9,13H,5-8,10H2,1-2H3.
What are the key properties of 3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine?
3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine has a molecular weight of 346.29 g/mol, XLogP of 3.10, 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-(2,5-dimethylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 114801823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).