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

C12H16BrNO3S — CID 1259406

IUPAC1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H16BrNO3S/c1-9-7-11(17-2)12(8-10(9)13)18(15,16)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyXWINZVKIWMFDJV-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.55
Rot. Bonds3

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

1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine (PubChem CID 1259406) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine
PubChem CID1259406
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H16BrNO3S/c1-9-7-11(17-2)12(8-10(9)13)18(15,16)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyXWINZVKIWMFDJV-UHFFFAOYSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.55
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-methoxy-4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine (CID 1259406) is 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine is COc1cc(C)c(Br)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is XWINZVKIWMFDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-9-7-11(17-2)12(8-10(9)13)18(15,16)14-5-3-4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine?
1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 334.24 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 1259406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).