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

C21H22N2O3S — CID 46227382

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccc3ccccc3c2O)CC1
InChIInChI=1S/C21H22N2O3S/c24-21-18(11-10-17-6-4-5-9-20(17)21)16-22-12-14-23(15-13-22)27(25,26)19-7-2-1-3-8-19/h1-11,24H,12-16H2
InChIKeyIWPZDSJPEQRQCK-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.05
Rot. Bonds4

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

2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol (PubChem CID 46227382) has the molecular formula C21H22N2O3S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol
PubChem CID46227382
Molecular FormulaC21H22N2O3S
Molecular Weight382.48 g/mol
Exact Mass382.14
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccc3ccccc3c2O)CC1
InChIInChI=1S/C21H22N2O3S/c24-21-18(11-10-17-6-4-5-9-20(17)21)16-22-12-14-23(15-13-22)27(25,26)19-7-2-1-3-8-19/h1-11,24H,12-16H2
InChIKeyIWPZDSJPEQRQCK-UHFFFAOYSA-N
XLogP3.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol (CID 46227382) is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol is O=S(=O)(c1ccccc1)N1CCN(Cc2ccc3ccccc3c2O)CC1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol?
The InChIKey is IWPZDSJPEQRQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-21-18(11-10-17-6-4-5-9-20(17)21)16-22-12-14-23(15-13-22)27(25,26)19-7-2-1-3-8-19/h1-11,24H,12-16H2.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol?
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-1-ol has a molecular weight of 382.48 g/mol, XLogP of 3.05, 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]naphthalen-1-ol is sourced from PubChem (CID 46227382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).