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

C13H18BrNO3S — CID 1259438

IUPAC1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C13H18BrNO3S/c1-10-8-12(18-2)13(9-11(10)14)19(16,17)15-6-4-3-5-7-15/h8-9H,3-7H2,1-2H3
InChIKeyUKOSKDUIVLRVMK-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.94
Rot. Bonds3

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

1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine (PubChem CID 1259438) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine
PubChem CID1259438
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C13H18BrNO3S/c1-10-8-12(18-2)13(9-11(10)14)19(16,17)15-6-4-3-5-7-15/h8-9H,3-7H2,1-2H3
InChIKeyUKOSKDUIVLRVMK-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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)sulfonylpiperidine?
The IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine (CID 1259438) is 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine is COc1cc(C)c(Br)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine?
The InChIKey is UKOSKDUIVLRVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-8-12(18-2)13(9-11(10)14)19(16,17)15-6-4-3-5-7-15/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine?
1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidine has a molecular weight of 348.26 g/mol, XLogP of 2.94, 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)sulfonylpiperidine is sourced from PubChem (CID 1259438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).