1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine

C12H17BrN2O2S — CID 878352

IUPAC1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-18(16,17)15-7-5-14(6-8-15)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10H2,1H3
InChIKeyGKCVCSUGYUPKGT-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.53
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine

1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine (PubChem CID 878352) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine
PubChem CID878352
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-18(16,17)15-7-5-14(6-8-15)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10H2,1H3
InChIKeyGKCVCSUGYUPKGT-UHFFFAOYSA-N
XLogP1.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine (CID 878352) is 1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine?
The InChIKey is GKCVCSUGYUPKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-18(16,17)15-7-5-14(6-8-15)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine?
1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine has a molecular weight of 333.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 878352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).