1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine

C17H19BrN2O2S — CID 1122554

IUPAC1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C17H19BrN2O2S/c18-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)23(21,22)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChIKeyANYRUFIPEDKFCR-UHFFFAOYSA-N
MW395.32 g/mol
LogP2.96
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine

1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine (PubChem CID 1122554) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine
PubChem CID1122554
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C17H19BrN2O2S/c18-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)23(21,22)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2
InChIKeyANYRUFIPEDKFCR-UHFFFAOYSA-N
XLogP2.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine (CID 1122554) is 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine is O=S(=O)(c1ccccc1)N1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine?
The InChIKey is ANYRUFIPEDKFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c18-16-6-4-5-15(13-16)14-19-9-11-20(12-10-19)23(21,22)17-7-2-1-3-8-17/h1-8,13H,9-12,14H2.
What are the key properties of 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine?
1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine has a molecular weight of 395.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(3-bromophenyl)methyl]piperazine is sourced from PubChem (CID 1122554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).