4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid

C26H19NO4S — CID 150025753

IUPAC4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C26H19NO4S/c1-18-10-17-25(23-8-4-3-7-22(18)23)32(30,31)27-24-9-5-2-6-20(24)14-11-19-12-15-21(16-13-19)26(28)29/h2-10,12-13,15-17,27H,1H3,(H,28,29)
InChIKeyDGEXDDPELFPCJG-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.05
Rot. Bonds4

About 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid

4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid (PubChem CID 150025753) has the molecular formula C26H19NO4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
PubChem CID150025753
Molecular FormulaC26H19NO4S
Molecular Weight441.51 g/mol
Exact Mass441.10
IUPAC Name4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c2ccccc12
InChIInChI=1S/C26H19NO4S/c1-18-10-17-25(23-8-4-3-7-22(18)23)32(30,31)27-24-9-5-2-6-20(24)14-11-19-12-15-21(16-13-19)26(28)29/h2-10,12-13,15-17,27H,1H3,(H,28,29)
InChIKeyDGEXDDPELFPCJG-UHFFFAOYSA-N
XLogP5.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid 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-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150613535
4-[2-[2-[[3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]sulfonylamino]phenyl]ethynyl]benzoic acid
CID 166891932
[4-[2-[2-[(4-methoxynaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate;4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 154940967
2-fluoro-4-[2-[2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid;4-[2-[5-fluoro-2-(naphthalen-1-ylsulfonylamino)phenyl]ethynyl]benzoic acid
CID 154941056
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
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
4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid
CID 167349931
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
3-[(2-chlorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 4801006
3-[(2-methoxycarbonylphenyl)sulfamoyl]-4-methylbenzoic acid
CID 24502065

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid (CID 150025753) is 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c2ccccc12.
What is the InChIKey of 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The InChIKey is DGEXDDPELFPCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4S/c1-18-10-17-25(23-8-4-3-7-22(18)23)32(30,31)27-24-9-5-2-6-20(24)14-11-19-12-15-21(16-13-19)26(28)29/h2-10,12-13,15-17,27H,1H3,(H,28,29).
What are the key properties of 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid has a molecular weight of 441.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 150025753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).