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

C21H22N2O3S — CID 1189875

IUPAC1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C21H22N2O3S/c24-21-11-10-17-6-4-5-9-19(17)20(21)16-22-12-14-23(15-13-22)27(25,26)18-7-2-1-3-8-18/h1-11,24H,12-16H2
InChIKeyWFWFWQQKFSRJDR-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.05
Rot. Bonds4

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

1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol (PubChem CID 1189875) has the molecular formula C21H22N2O3S and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol
PubChem CID1189875
Molecular FormulaC21H22N2O3S
Molecular Weight382.48 g/mol
Exact Mass382.14
IUPAC Name1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C21H22N2O3S/c24-21-11-10-17-6-4-5-9-19(17)20(21)16-22-12-14-23(15-13-22)27(25,26)18-7-2-1-3-8-18/h1-11,24H,12-16H2
InChIKeyWFWFWQQKFSRJDR-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 1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol?
The IUPAC name of 1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol (CID 1189875) is 1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol is O=S(=O)(c1ccccc1)N1CCN(Cc2c(O)ccc3ccccc23)CC1.
What is the InChIKey of 1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol?
The InChIKey is WFWFWQQKFSRJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-21-11-10-17-6-4-5-9-19(17)20(21)16-22-12-14-23(15-13-22)27(25,26)18-7-2-1-3-8-18/h1-11,24H,12-16H2.
What are the key properties of 1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol?
1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-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 1-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]naphthalen-2-ol is sourced from PubChem (CID 1189875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).