3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid

C25H21NO6S — CID 31787806

IUPAC3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid
SMILESCOC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc(CCC(=O)O)cc3)c2)c1
InChIInChI=1S/C25H21NO6S/c1-32-25(29)21-6-2-4-19(16-21)8-9-20-5-3-7-22(17-20)26-33(30,31)23-13-10-18(11-14-23)12-15-24(27)28/h2-7,10-11,13-14,16-17,26H,12,15H2,1H3,(H,27,28)
InChIKeyLYRBIMVNWQLRSE-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.69
Rot. Bonds7

About 3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid

3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid (PubChem CID 31787806) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is 3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid
PubChem CID31787806
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid
SMILESCOC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc(CCC(=O)O)cc3)c2)c1
InChIInChI=1S/C25H21NO6S/c1-32-25(29)21-6-2-4-19(16-21)8-9-20-5-3-7-22(17-20)26-33(30,31)23-13-10-18(11-14-23)12-15-24(27)28/h2-7,10-11,13-14,16-17,26H,12,15H2,1H3,(H,27,28)
InChIKeyLYRBIMVNWQLRSE-UHFFFAOYSA-N
XLogP3.69
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 31787522
3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 25358850
methyl 3-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423389
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
3-[4-(naphthalen-2-ylsulfamoyl)phenyl]propanoic acid
CID 9234966
methyl 3-[(4-butan-2-ylphenyl)sulfonylamino]benzoate
CID 22774690
methyl 3-[2-[3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]phenyl]ethynyl]benzoate
CID 55633143
3-[4-[(4-methylsulfanylphenyl)sulfamoyl]phenyl]propanoic acid
CID 8860708
3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]propanoic acid
CID 9234830
3-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]propanoic acid
CID 17341594
methyl 3-[2-[3-[(3-methoxycarbonylbenzoyl)amino]phenyl]ethynyl]benzoate
CID 55758820
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid (CID 31787806) is 3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid is COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc(CCC(=O)O)cc3)c2)c1.
What is the InChIKey of 3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid?
The InChIKey is LYRBIMVNWQLRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S/c1-32-25(29)21-6-2-4-19(16-21)8-9-20-5-3-7-22(17-20)26-33(30,31)23-13-10-18(11-14-23)12-15-24(27)28/h2-7,10-11,13-14,16-17,26H,12,15H2,1H3,(H,27,28).
What are the key properties of 3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid?
3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid has a molecular weight of 463.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 31787806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).