N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide

C29H23N3O3S — CID 175843247

IUPACN-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cncc3ccccc23)c2ncccc12
InChIInChI=1S/C29H23N3O3S/c1-20(2)35-27-15-16-28(29-25(27)11-7-17-31-29)36(33,34)32-26-12-6-4-8-21(26)13-14-23-19-30-18-22-9-3-5-10-24(22)23/h3-12,15-20,32H,1-2H3
InChIKeyHEZUNQWSFBSNPO-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.77
Rot. Bonds5

About N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide

N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide (PubChem CID 175843247) has the molecular formula C29H23N3O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide
PubChem CID175843247
Molecular FormulaC29H23N3O3S
Molecular Weight493.59 g/mol
Exact Mass493.15
IUPAC NameN-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cncc3ccccc23)c2ncccc12
InChIInChI=1S/C29H23N3O3S/c1-20(2)35-27-15-16-28(29-25(27)11-7-17-31-29)36(33,34)32-26-12-6-4-8-21(26)13-14-23-19-30-18-22-9-3-5-10-24(22)23/h3-12,15-20,32H,1-2H3
InChIKeyHEZUNQWSFBSNPO-UHFFFAOYSA-N
XLogP5.77
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
CID 175843288
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-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
CID 147517280
5-propan-2-yloxyquinoline-8-sulfonamide
CID 103045315
benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
CID 151351772
N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide
CID 175843163
methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate
CID 148720493
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
CID 151344376
4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid
CID 151812332
2-cyano-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 110756477

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide?
The IUPAC name of N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide (CID 175843247) is N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide.
What is the SMILES notation for N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide?
The canonical SMILES for N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide is CC(C)Oc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cncc3ccccc23)c2ncccc12.
What is the InChIKey of N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide?
The InChIKey is HEZUNQWSFBSNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3S/c1-20(2)35-27-15-16-28(29-25(27)11-7-17-31-29)36(33,34)32-26-12-6-4-8-21(26)13-14-23-19-30-18-22-9-3-5-10-24(22)23/h3-12,15-20,32H,1-2H3.
What are the key properties of N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide?
N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide has a molecular weight of 493.59 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide is sourced from PubChem (CID 175843247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).