1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine

C11H13BrClNO2S — CID 39845689

IUPAC1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine
SMILESCc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Br
InChIInChI=1S/C11H13BrClNO2S/c1-8-6-11(10(13)7-9(8)12)17(15,16)14-4-2-3-5-14/h6-7H,2-5H2,1H3
InChIKeyHZALBNMXSLVSNW-UHFFFAOYSA-N
MW338.65 g/mol
LogP3.20
Rot. Bonds2

About 1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine

1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine (PubChem CID 39845689) has the molecular formula C11H13BrClNO2S and a molecular weight of 338.65 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine
PubChem CID39845689
Molecular FormulaC11H13BrClNO2S
Molecular Weight338.65 g/mol
Exact Mass336.95
IUPAC Name1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine
SMILESCc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Br
InChIInChI=1S/C11H13BrClNO2S/c1-8-6-11(10(13)7-9(8)12)17(15,16)14-4-2-3-5-14/h6-7H,2-5H2,1H3
InChIKeyHZALBNMXSLVSNW-UHFFFAOYSA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine (CID 39845689) is 1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine is Cc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Br.
What is the InChIKey of 1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine?
The InChIKey is HZALBNMXSLVSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S/c1-8-6-11(10(13)7-9(8)12)17(15,16)14-4-2-3-5-14/h6-7H,2-5H2,1H3.
What are the key properties of 1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine?
1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine has a molecular weight of 338.65 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-5-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 39845689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).