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

C11H13BrClNO2S — CID 80675042

IUPAC3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(CBr)C1
InChIInChI=1S/C11H13BrClNO2S/c12-7-9-5-6-14(8-9)17(15,16)11-3-1-10(13)2-4-11/h1-4,9H,5-8H2
InChIKeyBABXQKQQUFRIBY-UHFFFAOYSA-N
MW338.65 g/mol
LogP2.75
Rot. Bonds3

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

3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine (PubChem CID 80675042) has the molecular formula C11H13BrClNO2S and a molecular weight of 338.65 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
PubChem CID80675042
Molecular FormulaC11H13BrClNO2S
Molecular Weight338.65 g/mol
Exact Mass336.95
IUPAC Name3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCC(CBr)C1
InChIInChI=1S/C11H13BrClNO2S/c12-7-9-5-6-14(8-9)17(15,16)11-3-1-10(13)2-4-11/h1-4,9H,5-8H2
InChIKeyBABXQKQQUFRIBY-UHFFFAOYSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
CID 80675386
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833
3-(2-bromoethyl)-1-(4-chlorophenyl)sulfonylpiperidine
CID 80674520
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 55168097
3-(bromomethyl)-1-(3,4-difluorophenyl)sulfonylpiperidine
CID 80673180
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80676262
1,3-bis[(4-chlorophenyl)sulfonyl]pyrrolidine
CID 90587928
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine
CID 80675380
(3S)-1-(4-chlorophenyl)sulfonyl-3-methylpiperidine
CID 710396
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine (CID 80675042) is 3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine is O=S(=O)(c1ccc(Cl)cc1)N1CCC(CBr)C1.
What is the InChIKey of 3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine?
The InChIKey is BABXQKQQUFRIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S/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-chlorophenyl)sulfonylpyrrolidine?
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine has a molecular weight of 338.65 g/mol, XLogP of 2.75, 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-chlorophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 80675042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).