1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine

C13H18BrNO3S — CID 2897052

IUPAC1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C13H18BrNO3S/c1-10-5-3-4-8-15(10)19(16,17)13-9-11(14)6-7-12(13)18-2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyGPUFWGJVSROVJM-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.02
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine

1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine (PubChem CID 2897052) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine
PubChem CID2897052
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine
SMILESCOc1ccc(Br)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C13H18BrNO3S/c1-10-5-3-4-8-15(10)19(16,17)13-9-11(14)6-7-12(13)18-2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyGPUFWGJVSROVJM-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.02
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-methoxyphenyl)sulfonyl-2-methylpiperidine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine (CID 2897052) is 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine is COc1ccc(Br)cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine?
The InChIKey is GPUFWGJVSROVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-5-3-4-8-15(10)19(16,17)13-9-11(14)6-7-12(13)18-2/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine?
1-(5-bromo-2-methoxyphenyl)sulfonyl-2-methylpiperidine has a molecular weight of 348.26 g/mol, XLogP of 3.02, 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-methoxyphenyl)sulfonyl-2-methylpiperidine is sourced from PubChem (CID 2897052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).