2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol

C17H20N2O3S — CID 46837189

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2O)CC1
InChIInChI=1S/C17H20N2O3S/c20-17-9-5-4-6-15(17)14-18-10-12-19(13-11-18)23(21,22)16-7-2-1-3-8-16/h1-9,20H,10-14H2
InChIKeyBVIZCDDQCKSPSW-UHFFFAOYSA-N
MW332.42 g/mol
LogP1.90
Rot. Bonds4

About 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol

2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol (PubChem CID 46837189) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol
PubChem CID46837189
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2O)CC1
InChIInChI=1S/C17H20N2O3S/c20-17-9-5-4-6-15(17)14-18-10-12-19(13-11-18)23(21,22)16-7-2-1-3-8-16/h1-9,20H,10-14H2
InChIKeyBVIZCDDQCKSPSW-UHFFFAOYSA-N
XLogP1.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol 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 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol (CID 46837189) is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol is O=S(=O)(c1ccccc1)N1CCN(Cc2ccccc2O)CC1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol?
The InChIKey is BVIZCDDQCKSPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-17-9-5-4-6-15(17)14-18-10-12-19(13-11-18)23(21,22)16-7-2-1-3-8-16/h1-9,20H,10-14H2.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol?
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol has a molecular weight of 332.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 46837189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).