3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid

C21H28N4O6S — CID 129198732

IUPAC3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid
SMILESCOC(CN(CCCS(=O)(=O)O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1)OC
InChIInChI=1S/C21H28N4O6S/c1-30-21(31-2)15-24(11-5-13-32(27,28)29)12-10-16-8-9-20(26)19(14-16)25-22-17-6-3-4-7-18(17)23-25/h3-4,6-9,14,21,26H,5,10-13,15H2,1-2H3,(H,27,28,29)
InChIKeyNRAVUWMKOOZOGD-UHFFFAOYSA-N
MW464.54 g/mol
LogP1.87
Rot. Bonds12

About 3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid

3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid (PubChem CID 129198732) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid
PubChem CID129198732
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid
SMILESCOC(CN(CCCS(=O)(=O)O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1)OC
InChIInChI=1S/C21H28N4O6S/c1-30-21(31-2)15-24(11-5-13-32(27,28)29)12-10-16-8-9-20(26)19(14-16)25-22-17-6-3-4-7-18(17)23-25/h3-4,6-9,14,21,26H,5,10-13,15H2,1-2H3,(H,27,28,29)
InChIKeyNRAVUWMKOOZOGD-UHFFFAOYSA-N
XLogP1.87
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 51.87
H-Bond Donors ≤ 52
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-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid (CID 129198732) is 3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid is COC(CN(CCCS(=O)(=O)O)CCc1ccc(O)c(-n2nc3ccccc3n2)c1)OC.
What is the InChIKey of 3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid?
The InChIKey is NRAVUWMKOOZOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-30-21(31-2)15-24(11-5-13-32(27,28)29)12-10-16-8-9-20(26)19(14-16)25-22-17-6-3-4-7-18(17)23-25/h3-4,6-9,14,21,26H,5,10-13,15H2,1-2H3,(H,27,28,29).
What are the key properties of 3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid?
3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid has a molecular weight of 464.54 g/mol, XLogP of 1.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl-(2,2-dimethoxyethyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 129198732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).