(2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate

C21H21ClN2O4S — CID 46810230

IUPAC(2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2cc3ccccc3nc2Cl)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-3-24(4-2)29(26,27)18-11-9-15(10-12-18)21(25)28-14-17-13-16-7-5-6-8-19(16)23-20(17)22/h5-13H,3-4,14H2,1-2H3
InChIKeyRGLNBQHXDBCOPE-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.28
Rot. Bonds7

About (2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate

(2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate (PubChem CID 46810230) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate
PubChem CID46810230
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name(2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2cc3ccccc3nc2Cl)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-3-24(4-2)29(26,27)18-11-9-15(10-12-18)21(25)28-14-17-13-16-7-5-6-8-19(16)23-20(17)22/h5-13H,3-4,14H2,1-2H3
InChIKeyRGLNBQHXDBCOPE-UHFFFAOYSA-N
XLogP4.28
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9457780
(2-methylphenyl)methyl 4-(diethylsulfamoyl)benzoate
CID 7784760
(2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate
CID 16558833
(2-chloro-7-methoxyquinolin-3-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530063
(4-oxo-3H-quinazolin-2-yl)methyl 4-(diethylsulfamoyl)benzoate
CID 135734831
[2-(N-methylanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2431081
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
methyl 3-[[4-(diethylsulfamoyl)benzoyl]oxymethyl]benzoate
CID 8705374
(2-chloroquinolin-3-yl)methyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7594767
(2-chloroquinolin-3-yl)methyl methanesulfonate
CID 22388059
(2-methylphenyl)methyl 3-(diethylsulfamoyl)benzoate
CID 7970187
benzyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 16532328

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate (CID 46810230) is (2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2cc3ccccc3nc2Cl)cc1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate?
The InChIKey is RGLNBQHXDBCOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-3-24(4-2)29(26,27)18-11-9-15(10-12-18)21(25)28-14-17-13-16-7-5-6-8-19(16)23-20(17)22/h5-13H,3-4,14H2,1-2H3.
What are the key properties of (2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate?
(2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate has a molecular weight of 432.93 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 46810230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).