(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate

C19H16N2O4S — CID 55559355

IUPAC(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C)c2ncccc12
InChIInChI=1S/C19H16N2O4S/c1-3-24-17-11-14(12-20)7-8-16(17)25-26(22,23)18-9-6-13(2)19-15(18)5-4-10-21-19/h4-11H,3H2,1-2H3
InChIKeyAMSMMPRTXMRVAE-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.58
Rot. Bonds5

About (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate

(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate (PubChem CID 55559355) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate.

Molecular Properties

Compound Name(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
PubChem CID55559355
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
SMILESCCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C)c2ncccc12
InChIInChI=1S/C19H16N2O4S/c1-3-24-17-11-14(12-20)7-8-16(17)25-26(22,23)18-9-6-13(2)19-15(18)5-4-10-21-19/h4-11H,3H2,1-2H3
InChIKeyAMSMMPRTXMRVAE-UHFFFAOYSA-N
XLogP3.58
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate 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

(4-cyano-2-ethoxyphenyl) 2,4-dimethylbenzenesulfonate
CID 51557366
(4-cyano-2-ethoxyphenyl) 2-fluorobenzenesulfonate
CID 51169722
(4-cyano-2-ethoxyphenyl) benzenesulfonate
CID 51169709
(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate
CID 52565310
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
(3-methoxyphenyl) 8-methylquinoline-5-sulfonate
CID 46556074
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
8-Ethoxy-5-quinolinesulfonic acid sodium salt monohydrate
CID 45157436
4-cyano-2-ethoxybenzenesulfonyl chloride
CID 151954691
(4-cyano-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate
CID 26942342
3-(8-aminoquinolin-5-yl)oxy-4-methylbenzonitrile
CID 107655230
methyl 3-(4-cyano-2-ethoxyphenoxy)sulfonylbenzoate
CID 55515761

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate?
The IUPAC name of (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate (CID 55559355) is (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate.
What is the SMILES notation for (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate?
The canonical SMILES for (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate is CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C)c2ncccc12.
What is the InChIKey of (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate?
The InChIKey is AMSMMPRTXMRVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-3-24-17-11-14(12-20)7-8-16(17)25-26(22,23)18-9-6-13(2)19-15(18)5-4-10-21-19/h4-11H,3H2,1-2H3.
What are the key properties of (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate?
(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate has a molecular weight of 368.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate is sourced from PubChem (CID 55559355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).