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

C21H20N2O5S — CID 1101768

IUPACquinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H20N2O5S/c1-15-7-8-17(14-19(15)29(25,26)23-10-12-27-13-11-23)21(24)28-18-6-2-4-16-5-3-9-22-20(16)18/h2-9,14H,10-13H2,1H3
InChIKeyDYONFTIPRKDILH-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.78
Rot. Bonds4

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

quinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1101768) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is quinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namequinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1101768
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Namequinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H20N2O5S/c1-15-7-8-17(14-19(15)29(25,26)23-10-12-27-13-11-23)21(24)28-18-6-2-4-16-5-3-9-22-20(16)18/h2-9,14H,10-13H2,1H3
InChIKeyDYONFTIPRKDILH-UHFFFAOYSA-N
XLogP2.78
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of quinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 1101768) is quinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for quinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for quinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of quinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is DYONFTIPRKDILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-15-7-8-17(14-19(15)29(25,26)23-10-12-27-13-11-23)21(24)28-18-6-2-4-16-5-3-9-22-20(16)18/h2-9,14H,10-13H2,1H3.
What are the key properties of quinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
quinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 412.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1101768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).