1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine

C18H21BrN2O2S — CID 1340978

IUPAC1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H21BrN2O2S/c19-18-8-6-16(7-9-18)14-20-10-12-21(13-11-20)24(22,23)15-17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyDRFUGWKSRKNZEK-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.10
Rot. Bonds5

About 1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine

1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine (PubChem CID 1340978) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine
PubChem CID1340978
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine
SMILESO=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H21BrN2O2S/c19-18-8-6-16(7-9-18)14-20-10-12-21(13-11-20)24(22,23)15-17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyDRFUGWKSRKNZEK-UHFFFAOYSA-N
XLogP3.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine?
The IUPAC name of 1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine (CID 1340978) is 1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine.
What is the SMILES notation for 1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine?
The canonical SMILES for 1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine is O=S(=O)(Cc1ccccc1)N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine?
The InChIKey is DRFUGWKSRKNZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c19-18-8-6-16(7-9-18)14-20-10-12-21(13-11-20)24(22,23)15-17-4-2-1-3-5-17/h1-9H,10-15H2.
What are the key properties of 1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine?
1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine has a molecular weight of 409.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-4-[(4-bromophenyl)methyl]piperazine is sourced from PubChem (CID 1340978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).