3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine

C14H20BrNO3S — CID 107284258

IUPAC3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine
SMILESCc1ccc(Br)cc1OCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H20BrNO3S/c1-11-5-6-13(15)8-14(11)19-10-12-4-3-7-16(9-12)20(2,17)18/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeySHNMYIVARYLZQY-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.81
Rot. Bonds4

About 3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine

3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine (PubChem CID 107284258) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine
PubChem CID107284258
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine
SMILESCc1ccc(Br)cc1OCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C14H20BrNO3S/c1-11-5-6-13(15)8-14(11)19-10-12-4-3-7-16(9-12)20(2,17)18/h5-6,8,12H,3-4,7,9-10H2,1-2H3
InChIKeySHNMYIVARYLZQY-UHFFFAOYSA-N
XLogP2.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine (CID 107284258) is 3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine is Cc1ccc(Br)cc1OCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine?
The InChIKey is SHNMYIVARYLZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-11-5-6-13(15)8-14(11)19-10-12-4-3-7-16(9-12)20(2,17)18/h5-6,8,12H,3-4,7,9-10H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine?
3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine has a molecular weight of 362.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 107284258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).