5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid

C9H14N2O4S — CID 124926063

IUPAC5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
SMILESNc1ccc(CNCCO)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H14N2O4S/c10-8-2-1-7(6-11-3-4-12)9(5-8)16(13,14)15/h1-2,5,11-12H,3-4,6,10H2,(H,13,14,15)
InChIKeyFZYADNXLGVJFMF-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.40
Rot. Bonds5

About 5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid

5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid (PubChem CID 124926063) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
PubChem CID124926063
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
SMILESNc1ccc(CNCCO)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H14N2O4S/c10-8-2-1-7(6-11-3-4-12)9(5-8)16(13,14)15/h1-2,5,11-12H,3-4,6,10H2,(H,13,14,15)
InChIKeyFZYADNXLGVJFMF-UHFFFAOYSA-N
XLogP-0.40
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[2-(4-amino-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 5134319
5-(furan-2-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
CID 168527501
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid
CID 169376957
2-(4-amino-2-chloroanilino)ethanol;sulfuric acid
CID 70564055
5-amino-2-(methylaminomethyl)benzenesulfonamide
CID 56998580
5-amino-2-bromo-N-(2-hydroxyethyl)benzenesulfonamide
CID 65201907
2-[4-amino-2-(hydroxymethyl)anilino]ethanol
CID 163969372
5-amino-2-(5-aminopentylamino)benzenesulfonic acid
CID 54305899
5-amino-2-[2,5-bis(2-hydroxyethylsulfonylmethyl)anilino]benzenesulfonic acid
CID 19809348
5-amino-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843500
5-amino-2-bromo-N-(4-hydroxybutyl)benzenesulfonamide
CID 106840167
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid (CID 124926063) is 5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid is Nc1ccc(CNCCO)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
The InChIKey is FZYADNXLGVJFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c10-8-2-1-7(6-11-3-4-12)9(5-8)16(13,14)15/h1-2,5,11-12H,3-4,6,10H2,(H,13,14,15).
What are the key properties of 5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid?
5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid has a molecular weight of 246.29 g/mol, XLogP of -0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-hydroxyethylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 124926063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).