N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide

C23H15BrFN3O2S — CID 175843256

IUPACN-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide
SMILESCc1ccc2cccnc2c1S(=O)(=O)Nc1cc(F)c(Br)cc1C#Cc1cccnc1
InChIInChI=1S/C23H15BrFN3O2S/c1-15-6-8-17-5-3-11-27-22(17)23(15)31(29,30)28-21-13-20(25)19(24)12-18(21)9-7-16-4-2-10-26-14-16/h2-6,8,10-14,28H,1H3
InChIKeySTQLXWRUKDZNQH-UHFFFAOYSA-N
MW496.36 g/mol
LogP5.04
Rot. Bonds3

About N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide

N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide (PubChem CID 175843256) has the molecular formula C23H15BrFN3O2S and a molecular weight of 496.36 g/mol. Its IUPAC name is N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide
PubChem CID175843256
Molecular FormulaC23H15BrFN3O2S
Molecular Weight496.36 g/mol
Exact Mass495.01
IUPAC NameN-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide
SMILESCc1ccc2cccnc2c1S(=O)(=O)Nc1cc(F)c(Br)cc1C#Cc1cccnc1
InChIInChI=1S/C23H15BrFN3O2S/c1-15-6-8-17-5-3-11-27-22(17)23(15)31(29,30)28-21-13-20(25)19(24)12-18(21)9-7-16-4-2-10-26-14-16/h2-6,8,10-14,28H,1H3
InChIKeySTQLXWRUKDZNQH-UHFFFAOYSA-N
XLogP5.04
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide
CID 175843163
methyl 4-methyl-5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
CID 148844597
4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid
CID 151812332
5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-prop-1-en-2-ylpyridine-2-carboxylic acid
CID 152516697
4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
CID 175843077
2-bromo-4,6-difluoro-N-(2-methyl-3-pyridinyl)benzenesulfonamide
CID 79044269
N-(4-bromo-5-fluoro-2-methylphenyl)-3-(methylamino)pyridine-2-sulfonamide
CID 103307734
4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide
CID 175843270
2-(4-bromophenyl)-N-(7-methylquinolin-8-yl)sulfonylacetamide
CID 155948071
N-(2,5-difluoro-4-methylphenyl)-3-fluoropyridine-2-sulfonamide
CID 103585478
N-(2-bromo-4-methylphenyl)quinoline-8-sulfonamide
CID 4197183
methyl (3R)-4-acetyloxy-3-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3H-pyrrole-5-carboxylate
CID 167297945

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide?
The IUPAC name of N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide (CID 175843256) is N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide?
The canonical SMILES for N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide is Cc1ccc2cccnc2c1S(=O)(=O)Nc1cc(F)c(Br)cc1C#Cc1cccnc1.
What is the InChIKey of N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide?
The InChIKey is STQLXWRUKDZNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrFN3O2S/c1-15-6-8-17-5-3-11-27-22(17)23(15)31(29,30)28-21-13-20(25)19(24)12-18(21)9-7-16-4-2-10-26-14-16/h2-6,8,10-14,28H,1H3.
What are the key properties of N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide?
N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide has a molecular weight of 496.36 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide is sourced from PubChem (CID 175843256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).