quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate

C21H20N2O4S — CID 1107142

IUPACquinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H20N2O4S/c24-21(27-19-11-5-7-16-9-6-12-22-20(16)19)17-8-4-10-18(15-17)28(25,26)23-13-2-1-3-14-23/h4-12,15H,1-3,13-14H2
InChIKeyFKSCKADVXKOVHL-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.63
Rot. Bonds4

About quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate

quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 1107142) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namequinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID1107142
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namequinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H20N2O4S/c24-21(27-19-11-5-7-16-9-6-12-22-20(16)19)17-8-4-10-18(15-17)28(25,26)23-13-2-1-3-14-23/h4-12,15H,1-3,13-14H2
InChIKeyFKSCKADVXKOVHL-UHFFFAOYSA-N
XLogP3.63
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate 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 quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate (CID 1107142) is quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate is O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FKSCKADVXKOVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-21(27-19-11-5-7-16-9-6-12-22-20(16)19)17-8-4-10-18(15-17)28(25,26)23-13-2-1-3-14-23/h4-12,15H,1-3,13-14H2.
What are the key properties of quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate?
quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 396.47 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 1107142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).