ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate

C18H18N4O5S — CID 8823036

IUPACethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C18H18N4O5S/c1-2-27-18(24)13-7-9-14(10-8-13)28(25,26)21-20-17(23)11-22-12-19-15-5-3-4-6-16(15)22/h3-10,12,21H,2,11H2,1H3,(H,20,23)
InChIKeyOVXFRBYPRPEFSQ-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.22
Rot. Bonds7

About ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate

ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate (PubChem CID 8823036) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate
PubChem CID8823036
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Nameethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C18H18N4O5S/c1-2-27-18(24)13-7-9-14(10-8-13)28(25,26)21-20-17(23)11-22-12-19-15-5-3-4-6-16(15)22/h3-10,12,21H,2,11H2,1H3,(H,20,23)
InChIKeyOVXFRBYPRPEFSQ-UHFFFAOYSA-N
XLogP1.22
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzimidazol-1-yl)-N'-(4-fluorophenyl)sulfonylacetohydrazide
CID 8823013
2-(benzimidazol-1-yl)-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
CID 8823029
2-(benzimidazol-1-yl)-N'-(2,3-dihydro-1H-inden-5-ylsulfonyl)acetohydrazide
CID 8823056
ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate
CID 2426682
ethyl 4-[3-[(E)-[[2-(benzimidazol-1-yl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6907133
ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 55457895
ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
CID 8811724
ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 1147047
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
ethyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]sulfamoyl]benzoate
CID 8500965
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
4-[[2-(benzimidazol-1-yl)acetyl]amino]benzoate
CID 6969911

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate (CID 8823036) is ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)Cn2cnc3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate?
The InChIKey is OVXFRBYPRPEFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-2-27-18(24)13-7-9-14(10-8-13)28(25,26)21-20-17(23)11-22-12-19-15-5-3-4-6-16(15)22/h3-10,12,21H,2,11H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate?
ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate has a molecular weight of 402.43 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate is sourced from PubChem (CID 8823036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).