3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid

C17H18N4O7S — CID 129198730

IUPAC3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid
SMILESCOC(CNC(=O)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O)OC
InChIInChI=1S/C17H18N4O7S/c1-27-15(28-2)9-18-17(23)11-7-10(29(24,25)26)8-14(16(11)22)21-19-12-5-3-4-6-13(12)20-21/h3-8,15,22H,9H2,1-2H3,(H,18,23)(H,24,25,26)
InChIKeyXBXFJPHHTWMRSR-UHFFFAOYSA-N
MW422.42 g/mol
LogP0.72
Rot. Bonds7

About 3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid

3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid (PubChem CID 129198730) has the molecular formula C17H18N4O7S and a molecular weight of 422.42 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid
PubChem CID129198730
Molecular FormulaC17H18N4O7S
Molecular Weight422.42 g/mol
Exact Mass422.09
IUPAC Name3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid
SMILESCOC(CNC(=O)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O)OC
InChIInChI=1S/C17H18N4O7S/c1-27-15(28-2)9-18-17(23)11-7-10(29(24,25)26)8-14(16(11)22)21-19-12-5-3-4-6-13(12)20-21/h3-8,15,22H,9H2,1-2H3,(H,18,23)(H,24,25,26)
InChIKeyXBXFJPHHTWMRSR-UHFFFAOYSA-N
XLogP0.72
TPSA152.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid?
The IUPAC name of 3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid (CID 129198730) is 3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid is COC(CNC(=O)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O)OC.
What is the InChIKey of 3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid?
The InChIKey is XBXFJPHHTWMRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S/c1-27-15(28-2)9-18-17(23)11-7-10(29(24,25)26)8-14(16(11)22)21-19-12-5-3-4-6-13(12)20-21/h3-8,15,22H,9H2,1-2H3,(H,18,23)(H,24,25,26).
What are the key properties of 3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid?
3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid has a molecular weight of 422.42 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-5-(2,2-dimethoxyethylcarbamoyl)-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 129198730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).