N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide

C9H18N4O2S — CID 119111794

IUPACN-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCNCc1ncc[nH]1
InChIInChI=1S/C9H18N4O2S/c1-2-16(14,15)13-5-3-4-10-8-9-11-6-7-12-9/h6-7,10,13H,2-5,8H2,1H3,(H,11,12)
InChIKeyAREVSLHMZIUTKT-UHFFFAOYSA-N
MW246.34 g/mol
LogP-0.17
Rot. Bonds8

About N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide

N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide (PubChem CID 119111794) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide
PubChem CID119111794
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC NameN-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCCNCc1ncc[nH]1
InChIInChI=1S/C9H18N4O2S/c1-2-16(14,15)13-5-3-4-10-8-9-11-6-7-12-9/h6-7,10,13H,2-5,8H2,1H3,(H,11,12)
InChIKeyAREVSLHMZIUTKT-UHFFFAOYSA-N
XLogP-0.17
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid
CID 82676006
N-(1H-imidazol-2-ylmethyl)-2-methylsulfanylethanamine
CID 63001194
4-(1H-imidazol-2-ylmethylamino)butan-1-ol
CID 106840602
2-ethylsulfinyl-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 115632381
N-[3-(1H-pyrazol-5-ylmethylamino)propyl]ethanesulfonamide
CID 115607773
N,N-diethyl-4-(1H-imidazol-2-ylmethylamino)butanamide
CID 119111442
3-[hydroxy(dimethoxy)silyl]-N-(1H-imidazol-2-ylmethyl)propan-1-amine
CID 147408863
5-(1H-imidazol-2-ylmethylamino)-2,2-dimethylpentan-1-ol
CID 111467371
N-[2-[2-(1H-imidazol-2-yl)ethylamino]propyl]ethanesulfonamide
CID 122564866
2-[(dimethylsulfamoylamino)methyl]-1H-imidazole
CID 64532113
N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide
CID 119110562
N-(1H-imidazol-2-ylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 115608422

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide?
The IUPAC name of N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide (CID 119111794) is N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide?
The canonical SMILES for N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide is CCS(=O)(=O)NCCCNCc1ncc[nH]1.
What is the InChIKey of N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide?
The InChIKey is AREVSLHMZIUTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-2-16(14,15)13-5-3-4-10-8-9-11-6-7-12-9/h6-7,10,13H,2-5,8H2,1H3,(H,11,12).
What are the key properties of N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide?
N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide has a molecular weight of 246.34 g/mol, XLogP of -0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-2-ylmethylamino)propyl]ethanesulfonamide is sourced from PubChem (CID 119111794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).