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

C14H20BrNO2S — CID 80675411

IUPAC2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccccc1S(=O)(=O)N1CCCC1CCCBr
InChIInChI=1S/C14H20BrNO2S/c1-12-6-2-3-9-14(12)19(17,18)16-11-5-8-13(16)7-4-10-15/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3
InChIKeyVWPDAFFPMYVQSQ-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.32
Rot. Bonds5

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

2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine (PubChem CID 80675411) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine
PubChem CID80675411
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccccc1S(=O)(=O)N1CCCC1CCCBr
InChIInChI=1S/C14H20BrNO2S/c1-12-6-2-3-9-14(12)19(17,18)16-11-5-8-13(16)7-4-10-15/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3
InChIKeyVWPDAFFPMYVQSQ-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.32
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

2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 80674099
2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 80674869
1-(2-bromophenyl)sulfonyl-2-(3-chloropropyl)pyrrolidine
CID 63400724
3-[1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469187
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80670333
2-(3-bromopropyl)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine
CID 105400680
3-[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62467903
3-methyl-1-(2-methylphenyl)sulfonylpiperidin-2-amine
CID 107070797
2-(3-bromopropyl)-1-methylsulfonylpyrrolidine
CID 80675195
3-[1-(benzenesulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469186
2-(3-bromopropyl)-1-tert-butylsulfonylpyrrolidine
CID 80675102
3-[1-(3-amino-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469145

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine (CID 80675411) is 2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine is Cc1ccccc1S(=O)(=O)N1CCCC1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine?
The InChIKey is VWPDAFFPMYVQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-12-6-2-3-9-14(12)19(17,18)16-11-5-8-13(16)7-4-10-15/h2-3,6,9,13H,4-5,7-8,10-11H2,1H3.
What are the key properties of 2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine?
2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine has a molecular weight of 346.29 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 80675411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).