N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide

C27H18BrN3O3S — CID 175843235

IUPACN-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C#Cc2cncc3ccccc23)c2ncccc12
InChIInChI=1S/C27H18BrN3O3S/c1-34-25-12-13-26(27-23(25)7-4-14-30-27)35(32,33)31-24-11-10-21(28)15-18(24)8-9-20-17-29-16-19-5-2-3-6-22(19)20/h2-7,10-17,31H,1H3
InChIKeyLNINBKIOGOVDDC-UHFFFAOYSA-N
MW544.43 g/mol
LogP5.75
Rot. Bonds4

About N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide

N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide (PubChem CID 175843235) has the molecular formula C27H18BrN3O3S and a molecular weight of 544.43 g/mol. Its IUPAC name is N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide
PubChem CID175843235
Molecular FormulaC27H18BrN3O3S
Molecular Weight544.43 g/mol
Exact Mass543.03
IUPAC NameN-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C#Cc2cncc3ccccc23)c2ncccc12
InChIInChI=1S/C27H18BrN3O3S/c1-34-25-12-13-26(27-23(25)7-4-14-30-27)35(32,33)31-24-11-10-21(28)15-18(24)8-9-20-17-29-16-19-5-2-3-6-22(19)20/h2-7,10-17,31H,1H3
InChIKeyLNINBKIOGOVDDC-UHFFFAOYSA-N
XLogP5.75
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.43
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-methoxy-N-[2-[2-(4-methyl-3-pyridinyl)ethynyl]phenyl]quinoline-8-sulfonamide
CID 175843075
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
CID 147517280
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
CID 151344376
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
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
N-(4-isoquinolin-4-yl-3-methoxyphenyl)quinoline-8-sulfonamide
CID 56652996
benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
CID 151351772
N-(2,3-dimethoxyphenyl)quinoline-8-sulfonamide
CID 3866922
4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
CID 175843288

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide?
The IUPAC name of N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide (CID 175843235) is N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide.
What is the SMILES notation for N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide?
The canonical SMILES for N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C#Cc2cncc3ccccc23)c2ncccc12.
What is the InChIKey of N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide?
The InChIKey is LNINBKIOGOVDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrN3O3S/c1-34-25-12-13-26(27-23(25)7-4-14-30-27)35(32,33)31-24-11-10-21(28)15-18(24)8-9-20-17-29-16-19-5-2-3-6-22(19)20/h2-7,10-17,31H,1H3.
What are the key properties of N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide?
N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide has a molecular weight of 544.43 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide is sourced from PubChem (CID 175843235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).