2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid

C16H13NO4S — CID 67588445

IUPAC2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C16H13NO4S/c18-16(19)12-17-22(20,21)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,17H,12H2,(H,18,19)
InChIKeyKWUFYPSZGCGENG-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.45
Rot. Bonds4

About 2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid

2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid (PubChem CID 67588445) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
PubChem CID67588445
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C16H13NO4S/c18-16(19)12-17-22(20,21)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,17H,12H2,(H,18,19)
InChIKeyKWUFYPSZGCGENG-UHFFFAOYSA-N
XLogP1.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588629
2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170467064
2-[[4-(4-chlorobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170468673
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
2-[4-(carboxymethylsulfamoyl)phenyl]benzoic acid
CID 110454056
4-(2-phenylethynyl)benzenesulfonic acid
CID 19833141
2-[(4-pyridin-4-ylphenyl)sulfonylamino]acetic acid
CID 110454054
2-[(4-phenylphenyl)sulfonylamino]acetate
CID 6953151
N'-(benzenesulfonyl)-4-(2-phenylethynyl)benzohydrazide
CID 10172619
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid (CID 67588445) is 2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is KWUFYPSZGCGENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c18-16(19)12-17-22(20,21)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,17H,12H2,(H,18,19).
What are the key properties of 2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid?
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 315.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 67588445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).