(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate

C22H22ClFN2O5S — CID 16530063

IUPAC(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc3ccc(OC)cc3nc2Cl)ccc1F
InChIInChI=1S/C22H22ClFN2O5S/c1-4-26(5-2)32(28,29)20-11-15(7-9-18(20)24)22(27)31-13-16-10-14-6-8-17(30-3)12-19(14)25-21(16)23/h6-12H,4-5,13H2,1-3H3
InChIKeyRKRWHNIHZDJZQK-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.42
Rot. Bonds8

About (2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate

(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 16530063) has the molecular formula C22H22ClFN2O5S and a molecular weight of 480.95 g/mol. Its IUPAC name is (2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID16530063
Molecular FormulaC22H22ClFN2O5S
Molecular Weight480.95 g/mol
Exact Mass480.09
IUPAC Name(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc3ccc(OC)cc3nc2Cl)ccc1F
InChIInChI=1S/C22H22ClFN2O5S/c1-4-26(5-2)32(28,29)20-11-15(7-9-18(20)24)22(27)31-13-16-10-14-6-8-17(30-3)12-19(14)25-21(16)23/h6-12H,4-5,13H2,1-3H3
InChIKeyRKRWHNIHZDJZQK-UHFFFAOYSA-N
XLogP4.42
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)ethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529915
(2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate
CID 46810230
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 32759626
(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529928
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926
(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529935
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012
(2-chloro-7-methoxyquinolin-3-yl)methyl 2-(4-acetylphenoxy)acetate
CID 30467920
(4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530024
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038
(2-chloro-7-methoxyquinolin-3-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 16578291
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 1322449

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of (2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 16530063) is (2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for (2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for (2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc3ccc(OC)cc3nc2Cl)ccc1F.
What is the InChIKey of (2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is RKRWHNIHZDJZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O5S/c1-4-26(5-2)32(28,29)20-11-15(7-9-18(20)24)22(27)31-13-16-10-14-6-8-17(30-3)12-19(14)25-21(16)23/h6-12H,4-5,13H2,1-3H3.
What are the key properties of (2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 480.95 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 16530063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).