1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine

C13H18BrNO2S — CID 73053505

IUPAC1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine
SMILESO=S(=O)(CCN1CCCC1)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2S/c14-13-5-3-12(4-6-13)11-18(16,17)10-9-15-7-1-2-8-15/h3-6H,1-2,7-11H2
InChIKeyGZBNEYLHLVLOQM-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.46
Rot. Bonds5

About 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine

1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine (PubChem CID 73053505) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine
PubChem CID73053505
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine
SMILESO=S(=O)(CCN1CCCC1)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO2S/c14-13-5-3-12(4-6-13)11-18(16,17)10-9-15-7-1-2-8-15/h3-6H,1-2,7-11H2
InChIKeyGZBNEYLHLVLOQM-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine (CID 73053505) is 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine is O=S(=O)(CCN1CCCC1)Cc1ccc(Br)cc1.
What is the InChIKey of 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine?
The InChIKey is GZBNEYLHLVLOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c14-13-5-3-12(4-6-13)11-18(16,17)10-9-15-7-1-2-8-15/h3-6H,1-2,7-11H2.
What are the key properties of 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine?
1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine has a molecular weight of 332.26 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromophenyl)methylsulfonyl]ethyl]pyrrolidine is sourced from PubChem (CID 73053505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).