1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine

C12H16BrNO3S — CID 700235

IUPAC1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H16BrNO3S/c1-2-17-11-6-5-10(13)9-12(11)18(15,16)14-7-3-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyXAXMGOGSARFMQN-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.63
Rot. Bonds4

About 1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine

1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine (PubChem CID 700235) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine
PubChem CID700235
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H16BrNO3S/c1-2-17-11-6-5-10(13)9-12(11)18(15,16)14-7-3-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKeyXAXMGOGSARFMQN-UHFFFAOYSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine (CID 700235) is 1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine is CCOc1ccc(Br)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine?
The InChIKey is XAXMGOGSARFMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-2-17-11-6-5-10(13)9-12(11)18(15,16)14-7-3-4-8-14/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine?
1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine has a molecular weight of 334.24 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 700235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).