2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide

C22H18N2O6S2 — CID 142784598

IUPAC2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide
SMILESNC(=O)c1ccc(C#Cc2ccccc2)c(S(=O)(=O)c2ccccc2S(N)(=O)=O)c1CO
InChIInChI=1S/C22H18N2O6S2/c23-22(26)17-13-12-16(11-10-15-6-2-1-3-7-15)21(18(17)14-25)31(27,28)19-8-4-5-9-20(19)32(24,29)30/h1-9,12-13,25H,14H2,(H2,23,26)(H2,24,29,30)
InChIKeyBLLUMOBFSFAPLA-UHFFFAOYSA-N
MW470.53 g/mol
LogP1.16
Rot. Bonds5

About 2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide

2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide (PubChem CID 142784598) has the molecular formula C22H18N2O6S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide
PubChem CID142784598
Molecular FormulaC22H18N2O6S2
Molecular Weight470.53 g/mol
Exact Mass470.06
IUPAC Name2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide
SMILESNC(=O)c1ccc(C#Cc2ccccc2)c(S(=O)(=O)c2ccccc2S(N)(=O)=O)c1CO
InChIInChI=1S/C22H18N2O6S2/c23-22(26)17-13-12-16(11-10-15-6-2-1-3-7-15)21(18(17)14-25)31(27,28)19-8-4-5-9-20(19)32(24,29)30/h1-9,12-13,25H,14H2,(H2,23,26)(H2,24,29,30)
InChIKeyBLLUMOBFSFAPLA-UHFFFAOYSA-N
XLogP1.16
TPSA157.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide?
The IUPAC name of 2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide (CID 142784598) is 2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide.
What is the SMILES notation for 2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide?
The canonical SMILES for 2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide is NC(=O)c1ccc(C#Cc2ccccc2)c(S(=O)(=O)c2ccccc2S(N)(=O)=O)c1CO.
What is the InChIKey of 2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide?
The InChIKey is BLLUMOBFSFAPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S2/c23-22(26)17-13-12-16(11-10-15-6-2-1-3-7-15)21(18(17)14-25)31(27,28)19-8-4-5-9-20(19)32(24,29)30/h1-9,12-13,25H,14H2,(H2,23,26)(H2,24,29,30).
What are the key properties of 2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide?
2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide has a molecular weight of 470.53 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-(2-phenylethynyl)-3-(2-sulfamoylphenyl)sulfonylbenzamide is sourced from PubChem (CID 142784598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).