2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide

C12H16N4O3S — CID 64518005

IUPAC2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide
SMILESNc1ccc(OCCS(=O)(=O)NCc2ncc[nH]2)cc1
InChIInChI=1S/C12H16N4O3S/c13-10-1-3-11(4-2-10)19-7-8-20(17,18)16-9-12-14-5-6-15-12/h1-6,16H,7-9,13H2,(H,14,15)
InChIKeyZBIMMEJGKWFFMG-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.49
Rot. Bonds7

About 2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide

2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide (PubChem CID 64518005) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide
PubChem CID64518005
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide
SMILESNc1ccc(OCCS(=O)(=O)NCc2ncc[nH]2)cc1
InChIInChI=1S/C12H16N4O3S/c13-10-1-3-11(4-2-10)19-7-8-20(17,18)16-9-12-14-5-6-15-12/h1-6,16H,7-9,13H2,(H,14,15)
InChIKeyZBIMMEJGKWFFMG-UHFFFAOYSA-N
XLogP0.49
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
1-(4-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)methanesulfonamide
CID 110725753
2-amino-N-(1H-imidazol-2-ylmethyl)pyrimidine-5-sulfonamide
CID 64525554
1-[2-(aminomethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanesulfonamide
CID 64530642
2-(4-aminophenoxy)-N-(5-hydroxypentyl)ethanesulfonamide
CID 107316382
1-cyano-N-(1H-imidazol-2-ylmethyl)methanesulfonamide
CID 64529391
2-(4-aminophenoxy)-N-pyrimidin-5-ylethanesulfonamide
CID 107587512
2-(4-aminophenoxy)-N-(5-methylhexyl)ethanesulfonamide
CID 115324613
2-(4-aminophenoxy)-N-(2-methyl-3-pyridinyl)ethanesulfonamide
CID 79042980
3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide
CID 64519368
2-(4-aminophenoxy)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]ethanesulfonamide
CID 107843768
2-(4-aminophenoxy)-N-(3-ethylpentan-3-yl)ethanesulfonamide
CID 65039925

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide?
The IUPAC name of 2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide (CID 64518005) is 2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide?
The canonical SMILES for 2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide is Nc1ccc(OCCS(=O)(=O)NCc2ncc[nH]2)cc1.
What is the InChIKey of 2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide?
The InChIKey is ZBIMMEJGKWFFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c13-10-1-3-11(4-2-10)19-7-8-20(17,18)16-9-12-14-5-6-15-12/h1-6,16H,7-9,13H2,(H,14,15).
What are the key properties of 2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide?
2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-N-(1H-imidazol-2-ylmethyl)ethanesulfonamide is sourced from PubChem (CID 64518005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).