3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid

C16H19N3O5S — CID 101369101

IUPAC3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(/N=N/c2ccc(N(CCO)CCO)cc2)c1
InChIInChI=1S/C16H19N3O5S/c20-10-8-19(9-11-21)15-6-4-13(5-7-15)17-18-14-2-1-3-16(12-14)25(22,23)24/h1-7,12,20-21H,8-11H2,(H,22,23,24)/b18-17+
InChIKeyUPFJUNRBHZQBHV-ISLYRVAYSA-N
MW365.41 g/mol
LogP2.14
Rot. Bonds8

About 3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid

3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 101369101) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid
PubChem CID101369101
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(/N=N/c2ccc(N(CCO)CCO)cc2)c1
InChIInChI=1S/C16H19N3O5S/c20-10-8-19(9-11-21)15-6-4-13(5-7-15)17-18-14-2-1-3-16(12-14)25(22,23)24/h1-7,12,20-21H,8-11H2,(H,22,23,24)/b18-17+
InChIKeyUPFJUNRBHZQBHV-ISLYRVAYSA-N
XLogP2.14
TPSA122.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[N-(2-hydroxyethyl)-4-(pyridin-1-ium-3-yldiazenyl)anilino]ethanol
CID 136785700
1-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216748
2-amino-5-[(3-sulfophenyl)diazenyl]benzoic acid
CID 22706692
[4-[bis(2-hydroxyethyl)amino]phenyl]iminocyanamide
CID 71543129
4-[[4-[bis(2-hydroxyethyl)amino]-2-fluorophenyl]diazenyl]benzenesulfonamide
CID 54210128
2-[N-(2-hydroxyethyl)-4-[(4-propan-2-ylphenyl)diazenyl]anilino]ethanol
CID 102397474
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
2-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-(2-hydroxyethyl)-3-phenylanilino]ethanol
CID 101418969
CID 170844913
CID 170844913
2-[N-(2-hydroxyethyl)-4-[(1-methylpyridin-1-ium-2-yl)diazenyl]anilino]ethanol
CID 135182893
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid (CID 101369101) is 3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid is O=S(=O)(O)c1cccc(/N=N/c2ccc(N(CCO)CCO)cc2)c1.
What is the InChIKey of 3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is UPFJUNRBHZQBHV-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c20-10-8-19(9-11-21)15-6-4-13(5-7-15)17-18-14-2-1-3-16(12-14)25(22,23)24/h1-7,12,20-21H,8-11H2,(H,22,23,24)/b18-17+.
What are the key properties of 3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid?
3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 365.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 101369101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).