2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid

C27H22N2O6S — CID 147517280

IUPAC2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
SMILESCOc1cc(C#Cc2ccccc2NS(=O)(=O)c2ccc(OC)c3cccnc23)c(C)cc1C(=O)O
InChIInChI=1S/C27H22N2O6S/c1-17-15-21(27(30)31)24(35-3)16-19(17)11-10-18-7-4-5-9-22(18)29-36(32,33)25-13-12-23(34-2)20-8-6-14-28-26(20)25/h4-9,12-16,29H,1-3H3,(H,30,31)
InChIKeyFKLWSFOEWQMXSC-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.46
Rot. Bonds6

About 2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid

2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid (PubChem CID 147517280) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
PubChem CID147517280
Molecular FormulaC27H22N2O6S
Molecular Weight502.55 g/mol
Exact Mass502.12
IUPAC Name2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
SMILESCOc1cc(C#Cc2ccccc2NS(=O)(=O)c2ccc(OC)c3cccnc23)c(C)cc1C(=O)O
InChIInChI=1S/C27H22N2O6S/c1-17-15-21(27(30)31)24(35-3)16-19(17)11-10-18-7-4-5-9-22(18)29-36(32,33)25-13-12-23(34-2)20-8-6-14-28-26(20)25/h4-9,12-16,29H,1-3H3,(H,30,31)
InChIKeyFKLWSFOEWQMXSC-UHFFFAOYSA-N
XLogP4.46
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N-[2-[2-(4-methyl-3-pyridinyl)ethynyl]phenyl]quinoline-8-sulfonamide
CID 175843075
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid
CID 151872225
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
CID 151344376
benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
CID 151351772
N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide
CID 175843235
5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 147352340
N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide
CID 175843247
N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide
CID 175843163
5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide
CID 151740033
methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride
CID 146278272
2-methoxy-4-(quinolin-8-ylsulfonylamino)benzoic acid
CID 118468092

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid?
The IUPAC name of 2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid (CID 147517280) is 2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid?
The canonical SMILES for 2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid is COc1cc(C#Cc2ccccc2NS(=O)(=O)c2ccc(OC)c3cccnc23)c(C)cc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid?
The InChIKey is FKLWSFOEWQMXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S/c1-17-15-21(27(30)31)24(35-3)16-19(17)11-10-18-7-4-5-9-22(18)29-36(32,33)25-13-12-23(34-2)20-8-6-14-28-26(20)25/h4-9,12-16,29H,1-3H3,(H,30,31).
What are the key properties of 2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid?
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid has a molecular weight of 502.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid is sourced from PubChem (CID 147517280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).