quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C22H22N2O4S — CID 3929482

IUPACquinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3
InChIKeyWORIMYADZQJWOU-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.94
Rot. Bonds4

About quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate

quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 3929482) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namequinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID3929482
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namequinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3
InChIKeyWORIMYADZQJWOU-UHFFFAOYSA-N
XLogP3.94
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 3929482) is quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is WORIMYADZQJWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-16-10-11-18(15-20(16)29(26,27)24-13-3-2-4-14-24)22(25)28-19-9-5-7-17-8-6-12-23-21(17)19/h5-12,15H,2-4,13-14H2,1H3.
What are the key properties of quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 410.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3929482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).