(5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate

C21H21Br2NO4S — CID 146095943

IUPAC(5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate
SMILESCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Oc1c(Br)cc(Br)c2cccnc12
InChIInChI=1S/C21H21Br2NO4S/c1-5-27-17-9-8-13(21(2,3)4)11-18(17)29(25,26)28-20-16(23)12-15(22)14-7-6-10-24-19(14)20/h6-12H,5H2,1-4H3
InChIKeyPAYCWNMBIYLWIJ-UHFFFAOYSA-N
MW543.28 g/mol
LogP6.22
Rot. Bonds5

About (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate

(5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate (PubChem CID 146095943) has the molecular formula C21H21Br2NO4S and a molecular weight of 543.28 g/mol. Its IUPAC name is (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate.

Molecular Properties

Compound Name(5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate
PubChem CID146095943
Molecular FormulaC21H21Br2NO4S
Molecular Weight543.28 g/mol
Exact Mass540.96
IUPAC Name(5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate
SMILESCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Oc1c(Br)cc(Br)c2cccnc12
InChIInChI=1S/C21H21Br2NO4S/c1-5-27-17-9-8-13(21(2,3)4)11-18(17)29(25,26)28-20-16(23)12-15(22)14-7-6-10-24-19(14)20/h6-12H,5H2,1-4H3
InChIKeyPAYCWNMBIYLWIJ-UHFFFAOYSA-N
XLogP6.22
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.28
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5,7-dibromoquinolin-8-yl) 4-bromo-3-ethoxybenzenesulfonate
CID 91669725
(5,7-dibromoquinolin-8-yl) 5-ethyl-2-methoxybenzenesulfonate
CID 35203632
quinolin-8-yl 5-bromo-2-ethoxybenzenesulfonate
CID 26945835
5-bromo-8-ethoxyquinoline
CID 100612531
(5,7-dibromoquinolin-8-yl) 4-chloro-3-methylbenzenesulfonate
CID 21240819
1-(5-tert-butyl-2-ethoxyphenyl)sulfonylpyrazole
CID 15943920
5,7-dibromo-8-methoxyquinoline
CID 10805403
(5,7-dichloroquinolin-8-yl) 4-bromo-2,5-dimethylbenzenesulfonate
CID 21210191
5,7-dibromo-8-but-2-enoxyquinoline
CID 4859559
N-(5-bromo-6-methyl-2-pyridinyl)-8-ethoxyquinoline-5-sulfonamide
CID 25038226
(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
CID 91669650
8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate
CID 45157436

Frequently Asked Questions

What is the IUPAC name of (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate?
The IUPAC name of (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate (CID 146095943) is (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate.
What is the SMILES notation for (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate?
The canonical SMILES for (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate is CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Oc1c(Br)cc(Br)c2cccnc12.
What is the InChIKey of (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate?
The InChIKey is PAYCWNMBIYLWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2NO4S/c1-5-27-17-9-8-13(21(2,3)4)11-18(17)29(25,26)28-20-16(23)12-15(22)14-7-6-10-24-19(14)20/h6-12H,5H2,1-4H3.
What are the key properties of (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate?
(5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate has a molecular weight of 543.28 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dibromoquinolin-8-yl) 5-tert-butyl-2-ethoxybenzenesulfonate is sourced from PubChem (CID 146095943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).