(5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate

C21H20Cl2N2O4S — CID 3896929

IUPAC(5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2c(Cl)cc(Cl)c3ccc(C)nc23)c1
InChIInChI=1S/C21H20Cl2N2O4S/c1-4-25(5-2)30(27,28)15-8-6-7-14(11-15)21(26)29-20-18(23)12-17(22)16-10-9-13(3)24-19(16)20/h6-12H,4-5H2,1-3H3
InChIKeyBBIHYJZCBOTMNQ-UHFFFAOYSA-N
MW467.37 g/mol
LogP5.10
Rot. Bonds6

About (5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate

(5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate (PubChem CID 3896929) has the molecular formula C21H20Cl2N2O4S and a molecular weight of 467.37 g/mol. Its IUPAC name is (5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate
PubChem CID3896929
Molecular FormulaC21H20Cl2N2O4S
Molecular Weight467.37 g/mol
Exact Mass466.05
IUPAC Name(5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2c(Cl)cc(Cl)c3ccc(C)nc23)c1
InChIInChI=1S/C21H20Cl2N2O4S/c1-4-25(5-2)30(27,28)15-8-6-7-14(11-15)21(26)29-20-18(23)12-17(22)16-10-9-13(3)24-19(16)20/h6-12H,4-5H2,1-3H3
InChIKeyBBIHYJZCBOTMNQ-UHFFFAOYSA-N
XLogP5.10
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5,7-dichloro-2-methylquinolin-8-yl) 3-bromobenzoate
CID 4567220
(5,7-dichloro-2-methylquinolin-8-yl) 3,5-dimethoxy-4-methylbenzoate
CID 3921898
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
(3,5-dimethoxyphenyl) 3-(diethylsulfamoyl)benzoate
CID 8753259
(5,7-dichloro-2-methylquinolin-8-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 5137264
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)benzoate
CID 2678014
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
(4,5-dimethyl-1,3-oxazol-2-yl)methyl 3-(diethylsulfamoyl)benzoate
CID 47821720
3-[[(3,4-dichlorobenzoyl)amino]carbamoyl]-N,N-diethylbenzenesulfonamide
CID 26654573
(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3581621
(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8914010

Frequently Asked Questions

What is the IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate?
The IUPAC name of (5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate (CID 3896929) is (5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for (5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2c(Cl)cc(Cl)c3ccc(C)nc23)c1.
What is the InChIKey of (5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate?
The InChIKey is BBIHYJZCBOTMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O4S/c1-4-25(5-2)30(27,28)15-8-6-7-14(11-15)21(26)29-20-18(23)12-17(22)16-10-9-13(3)24-19(16)20/h6-12H,4-5H2,1-3H3.
What are the key properties of (5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate?
(5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate has a molecular weight of 467.37 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 3896929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).