1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine

C13H18BrNO2S — CID 168940834

IUPAC1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine
SMILESCC(C)S(=O)(=O)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C13H18BrNO2S/c1-10(2)18(16,17)11-5-6-13(12(14)9-11)15-7-3-4-8-15/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyFSFBRPYICWNBIS-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.23
Rot. Bonds3

About 1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine

1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine (PubChem CID 168940834) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine
PubChem CID168940834
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine
SMILESCC(C)S(=O)(=O)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C13H18BrNO2S/c1-10(2)18(16,17)11-5-6-13(12(14)9-11)15-7-3-4-8-15/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyFSFBRPYICWNBIS-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine?
The IUPAC name of 1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine (CID 168940834) is 1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine is CC(C)S(=O)(=O)c1ccc(N2CCCC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine?
The InChIKey is FSFBRPYICWNBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10(2)18(16,17)11-5-6-13(12(14)9-11)15-7-3-4-8-15/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine?
1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine has a molecular weight of 332.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-propan-2-ylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 168940834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).