quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

C21H20N2O6S — CID 1087790

IUPACquinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H20N2O6S/c1-27-17-8-7-16(14-19(17)30(25,26)23-10-12-28-13-11-23)21(24)29-18-6-2-4-15-5-3-9-22-20(15)18/h2-9,14H,10-13H2,1H3
InChIKeyZWVXCARJWQKEEI-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.48
Rot. Bonds5

About quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate

quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1087790) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namequinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1087790
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Namequinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H20N2O6S/c1-27-17-8-7-16(14-19(17)30(25,26)23-10-12-28-13-11-23)21(24)29-18-6-2-4-15-5-3-9-22-20(15)18/h2-9,14H,10-13H2,1H3
InChIKeyZWVXCARJWQKEEI-UHFFFAOYSA-N
XLogP2.48
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate (CID 1087790) is quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ZWVXCARJWQKEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-27-17-8-7-16(14-19(17)30(25,26)23-10-12-28-13-11-23)21(24)29-18-6-2-4-15-5-3-9-22-20(15)18/h2-9,14H,10-13H2,1H3.
What are the key properties of quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate?
quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 428.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1087790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).