4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid

C11H13N3O3S — CID 22146865

IUPAC4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(NCCc2cnc[nH]2)cc1
InChIInChI=1S/C11H13N3O3S/c15-18(16,17)11-3-1-9(2-4-11)13-6-5-10-7-12-8-14-10/h1-4,7-8,13H,5-6H2,(H,12,14)(H,15,16,17)
InChIKeyMNAWTHYVRJKASK-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.31
Rot. Bonds5

About 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid

4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid (PubChem CID 22146865) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid
PubChem CID22146865
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(NCCc2cnc[nH]2)cc1
InChIInChI=1S/C11H13N3O3S/c15-18(16,17)11-3-1-9(2-4-11)13-6-5-10-7-12-8-14-10/h1-4,7-8,13H,5-6H2,(H,12,14)(H,15,16,17)
InChIKeyMNAWTHYVRJKASK-UHFFFAOYSA-N
XLogP1.31
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]benzamide
CID 65231463
2-[2-(1H-imidazol-5-yl)ethylamino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875539
4-ethyl-N-[3-(1H-imidazol-5-yl)propyl]aniline
CID 21193542
4-(aminomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231853
N-[2-(1H-imidazol-5-yl)ethyl]-3-methoxy-4-nitroaniline
CID 65231944
2-[2-(1H-imidazol-5-yl)ethylsulfamoyl]acetic acid
CID 65231882
2-amino-3-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonamide
CID 112674960
3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231599
1-(4-fluorophenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
CID 4874785
N-[4-(1H-imidazol-5-ylmethylamino)phenyl]methanesulfonamide
CID 62761582
2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid
CID 17352680
4-[2-(1H-imidazol-5-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 65231835

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid?
The IUPAC name of 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid (CID 22146865) is 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid?
The canonical SMILES for 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid is O=S(=O)(O)c1ccc(NCCc2cnc[nH]2)cc1.
What is the InChIKey of 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid?
The InChIKey is MNAWTHYVRJKASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c15-18(16,17)11-3-1-9(2-4-11)13-6-5-10-7-12-8-14-10/h1-4,7-8,13H,5-6H2,(H,12,14)(H,15,16,17).
What are the key properties of 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid?
4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid has a molecular weight of 267.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-imidazol-5-yl)ethylamino]benzenesulfonic acid is sourced from PubChem (CID 22146865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).