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

C26H19NO5S — CID 150613535

IUPAC4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)cc2ccccc12
InChIInChI=1S/C26H19NO5S/c1-32-25-17-22(16-21-7-2-4-8-23(21)25)33(30,31)27-24-9-5-3-6-19(24)13-10-18-11-14-20(15-12-18)26(28)29/h2-9,11-12,14-17,27H,1H3,(H,28,29)
InChIKeyIUKGWOWVOUDCGC-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.75
Rot. Bonds5

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

4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid (PubChem CID 150613535) has the molecular formula C26H19NO5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
PubChem CID150613535
Molecular FormulaC26H19NO5S
Molecular Weight457.51 g/mol
Exact Mass457.10
IUPAC Name4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)cc2ccccc12
InChIInChI=1S/C26H19NO5S/c1-32-25-17-22(16-21-7-2-4-8-23(21)25)33(30,31)27-24-9-5-3-6-19(24)13-10-18-11-14-20(15-12-18)26(28)29/h2-9,11-12,14-17,27H,1H3,(H,28,29)
InChIKeyIUKGWOWVOUDCGC-UHFFFAOYSA-N
XLogP4.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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
4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150025753
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
[4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
CID 154941038
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
N-[2-[(3,4,5-trimethoxyphenyl)sulfonylamino]phenyl]benzamide
CID 69347102
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
[4-[2-[5-fluoro-2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoyl] 2-fluoro-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
CID 154940963
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
N-(2-cyanophenyl)-3,4-dimethoxybenzenesulfonamide
CID 2824579
3-methoxy-4-[[5-(2-phenylethynyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476672

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid (CID 150613535) is 4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid is COc1cc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)cc2ccccc12.
What is the InChIKey of 4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The InChIKey is IUKGWOWVOUDCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO5S/c1-32-25-17-22(16-21-7-2-4-8-23(21)25)33(30,31)27-24-9-5-3-6-19(24)13-10-18-11-14-20(15-12-18)26(28)29/h2-9,11-12,14-17,27H,1H3,(H,28,29).
What are the key properties of 4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid has a molecular weight of 457.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 150613535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).