(2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate

C18H17NO5S — CID 3982638

IUPAC(2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2cc(C)nc3ccccc23)c1
InChIInChI=1S/C18H17NO5S/c1-12-10-17(14-6-4-5-7-15(14)19-12)24-25(20,21)18-11-13(22-2)8-9-16(18)23-3/h4-11H,1-3H3
InChIKeyBJDCDCCHKMJSIF-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.33
Rot. Bonds5

About (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate

(2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate (PubChem CID 3982638) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate
PubChem CID3982638
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name(2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2cc(C)nc3ccccc23)c1
InChIInChI=1S/C18H17NO5S/c1-12-10-17(14-6-4-5-7-15(14)19-12)24-25(20,21)18-11-13(22-2)8-9-16(18)23-3/h4-11H,1-3H3
InChIKeyBJDCDCCHKMJSIF-UHFFFAOYSA-N
XLogP3.33
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate?
The IUPAC name of (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate (CID 3982638) is (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate?
The canonical SMILES for (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate is COc1ccc(OC)c(S(=O)(=O)Oc2cc(C)nc3ccccc23)c1.
What is the InChIKey of (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate?
The InChIKey is BJDCDCCHKMJSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12-10-17(14-6-4-5-7-15(14)19-12)24-25(20,21)18-11-13(22-2)8-9-16(18)23-3/h4-11H,1-3H3.
What are the key properties of (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate?
(2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate has a molecular weight of 359.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-4-yl) 2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 3982638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).