N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide

C24H17BrFN3O4S — CID 175843163

IUPACN-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide
SMILESCOc1ccncc1C#Cc1cc(Br)c(F)cc1NS(=O)(=O)c1ccc(OC)c2cccnc12
InChIInChI=1S/C24H17BrFN3O4S/c1-32-21-9-11-27-14-16(21)6-5-15-12-18(25)19(26)13-20(15)29-34(30,31)23-8-7-22(33-2)17-4-3-10-28-24(17)23/h3-4,7-14,29H,1-2H3
InChIKeyQOHSJQJHHMQXMY-UHFFFAOYSA-N
MW542.39 g/mol
LogP4.75
Rot. Bonds5

About N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide

N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide (PubChem CID 175843163) has the molecular formula C24H17BrFN3O4S and a molecular weight of 542.39 g/mol. Its IUPAC name is N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide
PubChem CID175843163
Molecular FormulaC24H17BrFN3O4S
Molecular Weight542.39 g/mol
Exact Mass541.01
IUPAC NameN-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide
SMILESCOc1ccncc1C#Cc1cc(Br)c(F)cc1NS(=O)(=O)c1ccc(OC)c2cccnc12
InChIInChI=1S/C24H17BrFN3O4S/c1-32-21-9-11-27-14-16(21)6-5-15-12-18(25)19(26)13-20(15)29-34(30,31)23-8-7-22(33-2)17-4-3-10-28-24(17)23/h3-4,7-14,29H,1-2H3
InChIKeyQOHSJQJHHMQXMY-UHFFFAOYSA-N
XLogP4.75
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide with MolForge

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Related Compounds

N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide
CID 175843235
5-methoxy-N-[2-[2-(4-methyl-3-pyridinyl)ethynyl]phenyl]quinoline-8-sulfonamide
CID 175843075
5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide
CID 151740033
5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid
CID 151872225
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
CID 147517280
N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide
CID 175843256
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
CID 151344376
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
8-fluoro-N-(2-methoxy-4-methylphenyl)quinoline-5-sulfonamide
CID 60534314
2-bromo-4,5-dimethoxy-N-quinolin-5-ylbenzenesulfonamide
CID 112773656

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide?
The IUPAC name of N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide (CID 175843163) is N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide.
What is the SMILES notation for N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide?
The canonical SMILES for N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide is COc1ccncc1C#Cc1cc(Br)c(F)cc1NS(=O)(=O)c1ccc(OC)c2cccnc12.
What is the InChIKey of N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide?
The InChIKey is QOHSJQJHHMQXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFN3O4S/c1-32-21-9-11-27-14-16(21)6-5-15-12-18(25)19(26)13-20(15)29-34(30,31)23-8-7-22(33-2)17-4-3-10-28-24(17)23/h3-4,7-14,29H,1-2H3.
What are the key properties of N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide?
N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide has a molecular weight of 542.39 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide is sourced from PubChem (CID 175843163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).