(3-methoxyphenyl) 8-methylquinoline-5-sulfonate

C17H15NO4S — CID 46556074

IUPAC(3-methoxyphenyl) 8-methylquinoline-5-sulfonate
SMILESCOc1cccc(OS(=O)(=O)c2ccc(C)c3ncccc23)c1
InChIInChI=1S/C17H15NO4S/c1-12-8-9-16(15-7-4-10-18-17(12)15)23(19,20)22-14-6-3-5-13(11-14)21-2/h3-11H,1-2H3
InChIKeyYZZQMXPIYRPYNZ-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.32
Rot. Bonds4

About (3-methoxyphenyl) 8-methylquinoline-5-sulfonate

(3-methoxyphenyl) 8-methylquinoline-5-sulfonate (PubChem CID 46556074) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is (3-methoxyphenyl) 8-methylquinoline-5-sulfonate.

Molecular Properties

Compound Name(3-methoxyphenyl) 8-methylquinoline-5-sulfonate
PubChem CID46556074
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name(3-methoxyphenyl) 8-methylquinoline-5-sulfonate
SMILESCOc1cccc(OS(=O)(=O)c2ccc(C)c3ncccc23)c1
InChIInChI=1S/C17H15NO4S/c1-12-8-9-16(15-7-4-10-18-17(12)15)23(19,20)22-14-6-3-5-13(11-14)21-2/h3-11H,1-2H3
InChIKeyYZZQMXPIYRPYNZ-UHFFFAOYSA-N
XLogP3.32
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate
CID 52565310
(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
CID 55559355
[3-(tetrazol-1-yl)phenyl] 8-fluoroquinoline-5-sulfonate
CID 37497483
N-[(3,4-dimethoxyphenyl)methyl]-8-methylquinoline-5-sulfonamide
CID 134034376
8-methyl-N-[3-[(8-methylquinolin-5-yl)sulfonylamino]propyl]quinoline-5-sulfonamide
CID 55559982
2-hydroxy-4-methoxy-N-(8-methylquinolin-5-yl)benzamide
CID 112812578
2-bromo-5-methoxy-N-(8-methylquinolin-5-yl)benzamide
CID 38266685
N-(3-aminocyclobutyl)-8-methylquinoline-5-sulfonamide
CID 104774049
N-(2-bromoethyl)-8-methyl-N-propan-2-ylquinoline-5-sulfonamide
CID 104774193
N-(1-amino-3-methoxypropan-2-yl)-8-methylquinoline-5-sulfonamide
CID 106181485
8-ethoxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]quinoline-5-sulfonamide
CID 25039412

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 8-methylquinoline-5-sulfonate?
The IUPAC name of (3-methoxyphenyl) 8-methylquinoline-5-sulfonate (CID 46556074) is (3-methoxyphenyl) 8-methylquinoline-5-sulfonate.
What is the SMILES notation for (3-methoxyphenyl) 8-methylquinoline-5-sulfonate?
The canonical SMILES for (3-methoxyphenyl) 8-methylquinoline-5-sulfonate is COc1cccc(OS(=O)(=O)c2ccc(C)c3ncccc23)c1.
What is the InChIKey of (3-methoxyphenyl) 8-methylquinoline-5-sulfonate?
The InChIKey is YZZQMXPIYRPYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-12-8-9-16(15-7-4-10-18-17(12)15)23(19,20)22-14-6-3-5-13(11-14)21-2/h3-11H,1-2H3.
What are the key properties of (3-methoxyphenyl) 8-methylquinoline-5-sulfonate?
(3-methoxyphenyl) 8-methylquinoline-5-sulfonate has a molecular weight of 329.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 8-methylquinoline-5-sulfonate is sourced from PubChem (CID 46556074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).