1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine

C11H11Br2Cl2NO2S — CID 80675380

IUPAC1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC(CBr)C1
InChIInChI=1S/C11H11Br2Cl2NO2S/c12-5-7-1-2-16(6-7)19(17,18)11-9(14)3-8(13)4-10(11)15/h3-4,7H,1-2,5-6H2
InChIKeyWJOCGEPSMJRCRS-UHFFFAOYSA-N
MW452.00 g/mol
LogP4.16
Rot. Bonds3

About 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine

1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine (PubChem CID 80675380) has the molecular formula C11H11Br2Cl2NO2S and a molecular weight of 452.00 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine
PubChem CID80675380
Molecular FormulaC11H11Br2Cl2NO2S
Molecular Weight452.00 g/mol
Exact Mass448.83
IUPAC Name1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine
SMILESO=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC(CBr)C1
InChIInChI=1S/C11H11Br2Cl2NO2S/c12-5-7-1-2-16(6-7)19(17,18)11-9(14)3-8(13)4-10(11)15/h3-4,7H,1-2,5-6H2
InChIKeyWJOCGEPSMJRCRS-UHFFFAOYSA-N
XLogP4.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 54.16
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-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(chloromethyl)piperidine
CID 63400747
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-propylpiperidine
CID 63421045
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63980191
[1-(2,6-dichloro-4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 71103813
2-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115561154
3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
CID 80675386
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-N,N-dimethylpiperidin-3-amine
CID 63900099
[1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971923
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18228816
(3R)-1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-amine
CID 115301799
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3,5-dimethylpiperazine
CID 63872723

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine?
The IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine (CID 80675380) is 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine.
What is the SMILES notation for 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine?
The canonical SMILES for 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine is O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCC(CBr)C1.
What is the InChIKey of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine?
The InChIKey is WJOCGEPSMJRCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2Cl2NO2S/c12-5-7-1-2-16(6-7)19(17,18)11-9(14)3-8(13)4-10(11)15/h3-4,7H,1-2,5-6H2.
What are the key properties of 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine?
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine has a molecular weight of 452.00 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dichlorophenyl)sulfonyl-3-(bromomethyl)pyrrolidine is sourced from PubChem (CID 80675380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).