3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide

C14H16N2O4S — CID 61319103

IUPAC3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CNCc2cccc(O)c2O)c1
InChIInChI=1S/C14H16N2O4S/c15-21(19,20)12-5-1-3-10(7-12)8-16-9-11-4-2-6-13(17)14(11)18/h1-7,16-18H,8-9H2,(H2,15,19,20)
InChIKeyIMZIBNONFJZXKN-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.03
Rot. Bonds5

About 3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide

3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide (PubChem CID 61319103) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide
PubChem CID61319103
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CNCc2cccc(O)c2O)c1
InChIInChI=1S/C14H16N2O4S/c15-21(19,20)12-5-1-3-10(7-12)8-16-9-11-4-2-6-13(17)14(11)18/h1-7,16-18H,8-9H2,(H2,15,19,20)
InChIKeyIMZIBNONFJZXKN-UHFFFAOYSA-N
XLogP1.03
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]methyl]benzenesulfonamide
CID 115951552
3-[[(4-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 60860114
3-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 60858657
3-[[(5-hydroxy-2-pyridinyl)methylamino]methyl]benzenesulfonamide
CID 79783825
3-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]benzenesulfonamide
CID 64592159
3-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]benzenesulfonamide
CID 60857834
3-[[(4-bromo-3-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 66474654
3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide
CID 54927129
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide
CID 107730329
3-[[(1-ethylpyrrol-3-yl)methylamino]methyl]benzenesulfonamide
CID 66415356
3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenesulfonamide
CID 54927107

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide (CID 61319103) is 3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CNCc2cccc(O)c2O)c1.
What is the InChIKey of 3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide?
The InChIKey is IMZIBNONFJZXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-21(19,20)12-5-1-3-10(7-12)8-16-9-11-4-2-6-13(17)14(11)18/h1-7,16-18H,8-9H2,(H2,15,19,20).
What are the key properties of 3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide?
3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide has a molecular weight of 308.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 61319103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).