4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid

C21H19N5O6S — CID 173155442

IUPAC4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid
SMILESCOC(CCC(=O)O)=Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1
InChIInChI=1S/C21H19N5O6S/c1-31-19(8-9-20(27)28)25-21-23-17-7-4-15(12-18(17)24-21)32-33(29,30)16-5-2-14(3-6-16)26-11-10-22-13-26/h2-7,10-13H,8-9H2,1H3,(H,23,24)(H,27,28)
InChIKeyJACVIGVOHVENIB-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.06
Rot. Bonds8

About 4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid

4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid (PubChem CID 173155442) has the molecular formula C21H19N5O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is 4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid
PubChem CID173155442
Molecular FormulaC21H19N5O6S
Molecular Weight469.48 g/mol
Exact Mass469.11
IUPAC Name4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid
SMILESCOC(CCC(=O)O)=Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1
InChIInChI=1S/C21H19N5O6S/c1-31-19(8-9-20(27)28)25-21-23-17-7-4-15(12-18(17)24-21)32-33(29,30)16-5-2-14(3-6-16)26-11-10-22-13-26/h2-7,10-13H,8-9H2,1H3,(H,23,24)(H,27,28)
InChIKeyJACVIGVOHVENIB-UHFFFAOYSA-N
XLogP3.06
TPSA148.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 12018850
[2-[(2-cyclopropylacetyl)amino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87767966
[2-(cyclopentylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87768362
[2-(cyclohexylcarbamoylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87767728
[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 87768342
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 22147000
[2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 23570423
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303
6-imidazol-1-yl-2-[(4-methoxyphenoxy)methyl]-1H-benzimidazole;dihydrochloride
CID 19348089
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate
CID 87767680
2-(4-imidazol-1-ylphenyl)acetic acid;hydrochloride
CID 122163959
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid?
The IUPAC name of 4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid (CID 173155442) is 4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid.
What is the SMILES notation for 4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid?
The canonical SMILES for 4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid is COC(CCC(=O)O)=Nc1nc2ccc(OS(=O)(=O)c3ccc(-n4ccnc4)cc3)cc2[nH]1.
What is the InChIKey of 4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid?
The InChIKey is JACVIGVOHVENIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6S/c1-31-19(8-9-20(27)28)25-21-23-17-7-4-15(12-18(17)24-21)32-33(29,30)16-5-2-14(3-6-16)26-11-10-22-13-26/h2-7,10-13H,8-9H2,1H3,(H,23,24)(H,27,28).
What are the key properties of 4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid?
4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid has a molecular weight of 469.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-imidazol-1-ylphenyl)sulfonyloxy-1H-benzimidazol-2-yl]imino]-4-methoxybutanoic acid is sourced from PubChem (CID 173155442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).