1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine

C11H14BrNO3S — CID 765795

IUPAC1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1Br
InChIInChI=1S/C11H14BrNO3S/c1-16-11-5-4-9(8-10(11)12)17(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyGYINHXUIFCYFJX-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.24
Rot. Bonds3

About 1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine

1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine (PubChem CID 765795) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine
PubChem CID765795
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Name1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1Br
InChIInChI=1S/C11H14BrNO3S/c1-16-11-5-4-9(8-10(11)12)17(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyGYINHXUIFCYFJX-UHFFFAOYSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine (CID 765795) is 1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine is COc1ccc(S(=O)(=O)N2CCCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine?
The InChIKey is GYINHXUIFCYFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-16-11-5-4-9(8-10(11)12)17(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine?
1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine has a molecular weight of 320.21 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 765795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).