3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid

C23H19NO5S — CID 25358850

IUPAC3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C23H19NO5S/c1-2-29-21-11-13-22(14-12-21)30(27,28)24-20-8-4-6-18(16-20)10-9-17-5-3-7-19(15-17)23(25)26/h3-8,11-16,24H,2H2,1H3,(H,25,26)
InChIKeyPQWHHVDPBKYABE-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.98
Rot. Bonds6

About 3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid

3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid (PubChem CID 25358850) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
PubChem CID25358850
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccc(C(=O)O)c3)c2)cc1
InChIInChI=1S/C23H19NO5S/c1-2-29-21-11-13-22(14-12-21)30(27,28)24-20-8-4-6-18(16-20)10-9-17-5-3-7-19(15-17)23(25)26/h3-8,11-16,24H,2H2,1H3,(H,25,26)
InChIKeyPQWHHVDPBKYABE-UHFFFAOYSA-N
XLogP3.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.98
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

N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 7398605
methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 31787522
N-(2-amino-2-oxoethyl)-3-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 9295740
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid
CID 31787806
3-[(3-tert-butyl-4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 39845160
2-carboxy-4-[(4-ethoxyphenyl)sulfonylamino]phenolate
CID 54710151
3-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]propyl acetate
CID 75524807
3-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 7040417
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid
CID 24662927
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 30860583

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The IUPAC name of 3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid (CID 25358850) is 3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid is CCOc1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccc(C(=O)O)c3)c2)cc1.
What is the InChIKey of 3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The InChIKey is PQWHHVDPBKYABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S/c1-2-29-21-11-13-22(14-12-21)30(27,28)24-20-8-4-6-18(16-20)10-9-17-5-3-7-19(15-17)23(25)26/h3-8,11-16,24H,2H2,1H3,(H,25,26).
What are the key properties of 3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid?
3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid has a molecular weight of 421.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 25358850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).