3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine

C11H13Br2NO2S — CID 80675386

IUPAC3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCC(CBr)C1
InChIInChI=1S/C11H13Br2NO2S/c12-7-9-5-6-14(8-9)17(15,16)11-3-1-10(13)2-4-11/h1-4,9H,5-8H2
InChIKeyISAMBEDDBISBFM-UHFFFAOYSA-N
MW383.11 g/mol
LogP2.85
Rot. Bonds3

About 3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine

3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine (PubChem CID 80675386) has the molecular formula C11H13Br2NO2S and a molecular weight of 383.11 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
PubChem CID80675386
Molecular FormulaC11H13Br2NO2S
Molecular Weight383.11 g/mol
Exact Mass380.90
IUPAC Name3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCC(CBr)C1
InChIInChI=1S/C11H13Br2NO2S/c12-7-9-5-6-14(8-9)17(15,16)11-3-1-10(13)2-4-11/h1-4,9H,5-8H2
InChIKeyISAMBEDDBISBFM-UHFFFAOYSA-N
XLogP2.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 52.85
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-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
1-[1-(4-bromophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977924
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605295
1-(4-bromophenyl)sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 63175057
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
CID 122530637
4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
CID 114683729
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine
CID 80675380
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80676262
(4aS,8aR)-6-(4-bromophenyl)sulfonyl-2,2-dimethyl-4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyridine
CID 110157070
1-(4-bromophenyl)sulfonylpiperidine-4-carboxylic acid
CID 737843

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine (CID 80675386) is 3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine is O=S(=O)(c1ccc(Br)cc1)N1CCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine?
The InChIKey is ISAMBEDDBISBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S/c12-7-9-5-6-14(8-9)17(15,16)11-3-1-10(13)2-4-11/h1-4,9H,5-8H2.
What are the key properties of 3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine?
3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine has a molecular weight of 383.11 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 80675386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).