3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide

C13H14N2O5S — CID 107730329

IUPAC3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2ccc(O)c(O)c2O)c1
InChIInChI=1S/C13H14N2O5S/c14-21(19,20)10-3-1-2-9(6-10)15-7-8-4-5-11(16)13(18)12(8)17/h1-6,15-18H,7H2,(H2,14,19,20)
InChIKeyHLOTXMNOPBHICP-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.06
Rot. Bonds4

About 3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide

3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide (PubChem CID 107730329) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide
PubChem CID107730329
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2ccc(O)c(O)c2O)c1
InChIInChI=1S/C13H14N2O5S/c14-21(19,20)10-3-1-2-9(6-10)15-7-8-4-5-11(16)13(18)12(8)17/h1-6,15-18H,7H2,(H2,14,19,20)
InChIKeyHLOTXMNOPBHICP-UHFFFAOYSA-N
XLogP1.06
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115950963
3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
CID 43364565
3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide
CID 103579679
4-[(3-sulfamoylanilino)methyl]benzamide
CID 43761254
3-[(2,4,6-trimethylphenyl)methylamino]benzenesulfonamide
CID 28541147
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide
CID 61319103
3-[(2-hydroxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43715556
4-[[3-(3-hydroxypropyl)anilino]methyl]benzene-1,2,3-triol
CID 107730994
3-(2,2-dimethylpropylamino)benzenesulfonamide;methane
CID 159144655
3-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 28614899
3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide
CID 43662319

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide (CID 107730329) is 3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1cccc(NCc2ccc(O)c(O)c2O)c1.
What is the InChIKey of 3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide?
The InChIKey is HLOTXMNOPBHICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c14-21(19,20)10-3-1-2-9(6-10)15-7-8-4-5-11(16)13(18)12(8)17/h1-6,15-18H,7H2,(H2,14,19,20).
What are the key properties of 3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide?
3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide has a molecular weight of 310.33 g/mol, XLogP of 1.06, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 107730329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).