1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine

C13H19BrN2O2S — CID 107083157

IUPAC1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
SMILESCc1cc(CBr)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-11-9-12(10-14)3-4-13(11)15-5-7-16(8-6-15)19(2,17)18/h3-4,9H,5-8,10H2,1-2H3
InChIKeyUMQYNYPUPKBVOO-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.97
Rot. Bonds3

About 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine

1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine (PubChem CID 107083157) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
PubChem CID107083157
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
SMILESCc1cc(CBr)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-11-9-12(10-14)3-4-13(11)15-5-7-16(8-6-15)19(2,17)18/h3-4,9H,5-8,10H2,1-2H3
InChIKeyUMQYNYPUPKBVOO-UHFFFAOYSA-N
XLogP1.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine (CID 107083157) is 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine is Cc1cc(CBr)ccc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine?
The InChIKey is UMQYNYPUPKBVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-11-9-12(10-14)3-4-13(11)15-5-7-16(8-6-15)19(2,17)18/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine?
1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine has a molecular weight of 347.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 107083157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).