7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol

C20H21N3O3S — CID 45257228

IUPAC7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccc3cccnc3c2O)CC1
InChIInChI=1S/C20H21N3O3S/c24-20-17(9-8-16-5-4-10-21-19(16)20)15-22-11-13-23(14-12-22)27(25,26)18-6-2-1-3-7-18/h1-10,24H,11-15H2
InChIKeyFUJVDKOTZSYCQB-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.45
Rot. Bonds4

About 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol

7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol (PubChem CID 45257228) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol
PubChem CID45257228
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol
SMILESO=S(=O)(c1ccccc1)N1CCN(Cc2ccc3cccnc3c2O)CC1
InChIInChI=1S/C20H21N3O3S/c24-20-17(9-8-16-5-4-10-21-19(16)20)15-22-11-13-23(14-12-22)27(25,26)18-6-2-1-3-7-18/h1-10,24H,11-15H2
InChIKeyFUJVDKOTZSYCQB-UHFFFAOYSA-N
XLogP2.45
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol?
The IUPAC name of 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol (CID 45257228) is 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol?
The canonical SMILES for 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol is O=S(=O)(c1ccccc1)N1CCN(Cc2ccc3cccnc3c2O)CC1.
What is the InChIKey of 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol?
The InChIKey is FUJVDKOTZSYCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-20-17(9-8-16-5-4-10-21-19(16)20)15-22-11-13-23(14-12-22)27(25,26)18-6-2-1-3-7-18/h1-10,24H,11-15H2.
What are the key properties of 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol?
7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol has a molecular weight of 383.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]quinolin-8-ol is sourced from PubChem (CID 45257228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).