2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid

C23H19NO5S — CID 118078113

IUPAC2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccccc2)c1-c1ccccc1S(=O)(=O)NCCO
InChIInChI=1S/C23H19NO5S/c25-16-15-24-30(28,29)21-12-5-4-10-19(21)22-18(9-6-11-20(22)23(26)27)14-13-17-7-2-1-3-8-17/h1-12,24-25H,15-16H2,(H,26,27)
InChIKeyRCFRHSBRECHBFV-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.72
Rot. Bonds6

About 2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid

2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid (PubChem CID 118078113) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
PubChem CID118078113
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccccc2)c1-c1ccccc1S(=O)(=O)NCCO
InChIInChI=1S/C23H19NO5S/c25-16-15-24-30(28,29)21-12-5-4-10-19(21)22-18(9-6-11-20(22)23(26)27)14-13-17-7-2-1-3-8-17/h1-12,24-25H,15-16H2,(H,26,27)
InChIKeyRCFRHSBRECHBFV-UHFFFAOYSA-N
XLogP2.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-phenylbenzenesulfonamide
CID 154485495
2-(cyanomethyl)-N-(2-hydroxyethyl)benzenesulfonamide
CID 91137073
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 118078035
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751
2-(ethylsulfamoyl)benzoic acid
CID 18725198
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
CID 118078273
2-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918399
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid?
The IUPAC name of 2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid (CID 118078113) is 2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid is O=C(O)c1cccc(C#Cc2ccccc2)c1-c1ccccc1S(=O)(=O)NCCO.
What is the InChIKey of 2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid?
The InChIKey is RCFRHSBRECHBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5S/c25-16-15-24-30(28,29)21-12-5-4-10-19(21)22-18(9-6-11-20(22)23(26)27)14-13-17-7-2-1-3-8-17/h1-12,24-25H,15-16H2,(H,26,27).
What are the key properties of 2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid?
2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid has a molecular weight of 421.47 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylsulfamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 118078113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).