phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate

C20H24N4O3S — CID 174338084

IUPACphenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate
SMILESCC(C)c1nc(CCN)n(Cc2ccccn2)c1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C20H24N4O3S/c1-15(2)19-20(28(25,26)27-17-9-4-3-5-10-17)24(18(23-19)11-12-21)14-16-8-6-7-13-22-16/h3-10,13,15H,11-12,14,21H2,1-2H3
InChIKeyHLJVPTBIJAJAHH-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.72
Rot. Bonds8

About phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate

phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate (PubChem CID 174338084) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate.

Molecular Properties

Compound Namephenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate
PubChem CID174338084
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Namephenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate
SMILESCC(C)c1nc(CCN)n(Cc2ccccn2)c1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C20H24N4O3S/c1-15(2)19-20(28(25,26)27-17-9-4-3-5-10-17)24(18(23-19)11-12-21)14-16-8-6-7-13-22-16/h3-10,13,15H,11-12,14,21H2,1-2H3
InChIKeyHLJVPTBIJAJAHH-UHFFFAOYSA-N
XLogP2.72
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,5-difluorophenyl) 2-(2-hydroxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate
CID 174339473
2-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl acetate
CID 22130544
(3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate
CID 174328648
(3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate
CID 174328075
[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl] fluoromethanesulfonate
CID 174471440
3-[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]propyl carbamate
CID 22130571
2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 139729924
2-[5-(2-methylphenyl)sulfanyl-4-propan-2-yl-1-(pyridin-2-ylmethyl)imidazol-2-yl]oxyethyl carbamate
CID 151445880
3-(aminomethyl)-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one
CID 107073142
(3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate
CID 174338130
3-methylbutyl 2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxylate
CID 78863541
N-[[6-(2-aminoethyl)-2-pyridinyl]methyl]-1-pyridin-2-ylpropan-2-amine
CID 130305399

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate?
The IUPAC name of phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate (CID 174338084) is phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate.
What is the SMILES notation for phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate?
The canonical SMILES for phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate is CC(C)c1nc(CCN)n(Cc2ccccn2)c1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate?
The InChIKey is HLJVPTBIJAJAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-15(2)19-20(28(25,26)27-17-9-4-3-5-10-17)24(18(23-19)11-12-21)14-16-8-6-7-13-22-16/h3-10,13,15H,11-12,14,21H2,1-2H3.
What are the key properties of phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate?
phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate has a molecular weight of 400.50 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2-aminoethyl)-5-propan-2-yl-3-(pyridin-2-ylmethyl)imidazole-4-sulfonate is sourced from PubChem (CID 174338084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).