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

C20H22N6O3S — CID 174340964

IUPACphenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate
SMILESCC(C)c1nc(CCN=[N+]=[N-])n(Cc2cccnc2)c1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C20H22N6O3S/c1-15(2)19-20(30(27,28)29-17-8-4-3-5-9-17)26(14-16-7-6-11-22-13-16)18(24-19)10-12-23-25-21/h3-9,11,13,15H,10,12,14H2,1-2H3
InChIKeyKHMJPDDKDMURHW-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.07
Rot. Bonds9

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

phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate (PubChem CID 174340964) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate.

Molecular Properties

Compound Namephenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate
PubChem CID174340964
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Namephenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate
SMILESCC(C)c1nc(CCN=[N+]=[N-])n(Cc2cccnc2)c1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C20H22N6O3S/c1-15(2)19-20(30(27,28)29-17-8-4-3-5-9-17)26(14-16-7-6-11-22-13-16)18(24-19)10-12-23-25-21/h3-9,11,13,15H,10,12,14H2,1-2H3
InChIKeyKHMJPDDKDMURHW-UHFFFAOYSA-N
XLogP4.07
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 22130047
(3,5-difluorophenyl) 2-[(dimethylamino)methyl]-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazole-4-sulfonate
CID 174328075
(3,5-difluorophenyl) 2-(2-hydroxyethyl)-5-propan-2-yl-3-(quinolin-3-ylmethyl)imidazole-4-sulfonate
CID 174339473
2-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl acetate
CID 22130221
2-[[2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 139729924
(3,5-dichlorophenyl) 3-ethyl-2-(2-hydroxyethyl)-5-propan-2-ylimidazole-4-sulfonate
CID 174328648
2-[4,6-dimethyl-2-oxo-1-(pyridin-3-ylmethyl)pyrimidin-5-yl]propanoic acid
CID 62096203
1-[5-(3,5-difluorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]-N,N-dimethylmethanamine
CID 139729918
phenyl 3-azidopropane-1-sulfonate
CID 174965112
2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate
CID 22130388
[5-(3-nitrophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methyl carbamate
CID 22130570
(3,5-difluorophenyl) 2-(carbamoyloxymethyl)-3-ethyl-5-propan-2-ylimidazole-4-sulfonate
CID 174338130

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate?
The IUPAC name of phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate (CID 174340964) is phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate.
What is the SMILES notation for phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate?
The canonical SMILES for phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate is CC(C)c1nc(CCN=[N+]=[N-])n(Cc2cccnc2)c1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate?
The InChIKey is KHMJPDDKDMURHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-15(2)19-20(30(27,28)29-17-8-4-3-5-9-17)26(14-16-7-6-11-22-13-16)18(24-19)10-12-23-25-21/h3-9,11,13,15H,10,12,14H2,1-2H3.
What are the key properties of phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate?
phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate has a molecular weight of 426.50 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2-azidoethyl)-5-propan-2-yl-3-(pyridin-3-ylmethyl)imidazole-4-sulfonate is sourced from PubChem (CID 174340964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).