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

C12H17BrN2O2S — CID 787149

IUPAC1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11/h2-5H,6-10H2,1H3
InChIKeyKSYUUZSYJYJIDQ-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.53
Rot. Bonds3

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

1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine (PubChem CID 787149) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine
PubChem CID787149
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine
SMILESCS(=O)(=O)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C12H17BrN2O2S/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11/h2-5H,6-10H2,1H3
InChIKeyKSYUUZSYJYJIDQ-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-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine (CID 787149) is 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine is CS(=O)(=O)N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine?
The InChIKey is KSYUUZSYJYJIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-18(16,17)15-8-6-14(7-9-15)10-11-2-4-12(13)5-3-11/h2-5H,6-10H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine?
1-[(4-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-[(4-bromophenyl)methyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 787149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).