4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine

C13H18BrNO2S — CID 18673770

IUPAC4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine
SMILESCc1cc(C2CCN(S(C)(=O)=O)CC2)ccc1Br
InChIInChI=1S/C13H18BrNO2S/c1-10-9-12(3-4-13(10)14)11-5-7-15(8-6-11)18(2,16)17/h3-4,9,11H,5-8H2,1-2H3
InChIKeyBYHHZZGUGVYZON-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.90
Rot. Bonds2

About 4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine

4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine (PubChem CID 18673770) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine
PubChem CID18673770
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine
SMILESCc1cc(C2CCN(S(C)(=O)=O)CC2)ccc1Br
InChIInChI=1S/C13H18BrNO2S/c1-10-9-12(3-4-13(10)14)11-5-7-15(8-6-11)18(2,16)17/h3-4,9,11H,5-8H2,1-2H3
InChIKeyBYHHZZGUGVYZON-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine (CID 18673770) is 4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine is Cc1cc(C2CCN(S(C)(=O)=O)CC2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine?
The InChIKey is BYHHZZGUGVYZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-10-9-12(3-4-13(10)14)11-5-7-15(8-6-11)18(2,16)17/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine?
4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine has a molecular weight of 332.26 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-1-methylsulfonylpiperidine is sourced from PubChem (CID 18673770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).