4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid

C19H13NO4S2 — CID 24662927

IUPAC4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)cc1
InChIInChI=1S/C19H13NO4S2/c21-19(22)15-7-10-18(11-8-15)26(23,24)20-16-4-1-3-14(13-16)6-9-17-5-2-12-25-17/h1-5,7-8,10-13,20H,(H,21,22)
InChIKeyDAFQXUAFAIXYLW-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.65
Rot. Bonds4

About 4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid

4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid (PubChem CID 24662927) has the molecular formula C19H13NO4S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid
PubChem CID24662927
Molecular FormulaC19H13NO4S2
Molecular Weight383.45 g/mol
Exact Mass383.03
IUPAC Name4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)cc1
InChIInChI=1S/C19H13NO4S2/c21-19(22)15-7-10-18(11-8-15)26(23,24)20-16-4-1-3-14(13-16)6-9-17-5-2-12-25-17/h1-5,7-8,10-13,20H,(H,21,22)
InChIKeyDAFQXUAFAIXYLW-UHFFFAOYSA-N
XLogP3.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.65
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-methoxy-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzenesulfonamide
CID 24650343
N-[3-(2-thiophen-2-ylethynyl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 24650347
4-[(3-hydroxyphenyl)sulfamoyl]benzoic acid
CID 25035947
3-[2-[3-[(4-ethoxyphenyl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 25358850
4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362
2-chloro-N-[3-(2-thiophen-2-ylethynyl)phenyl]pyridine-3-sulfonamide
CID 24662940
3-(diethylsulfamoyl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594167
N-(3-prop-1-ynylphenyl)benzenesulfonamide
CID 155934453
methyl 3-[2-[3-[(4-fluorophenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 31787522
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 42939238
4-[[3-(phenoxymethyl)phenyl]sulfamoyl]benzoic acid
CID 154858217
(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 33025180

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid (CID 24662927) is 4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)cc1.
What is the InChIKey of 4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is DAFQXUAFAIXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4S2/c21-19(22)15-7-10-18(11-8-15)26(23,24)20-16-4-1-3-14(13-16)6-9-17-5-2-12-25-17/h1-5,7-8,10-13,20H,(H,21,22).
What are the key properties of 4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid?
4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-thiophen-2-ylethynyl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 24662927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).