methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate

C24H21FN4O5S — CID 42431934

IUPACmethyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cn2cnc3ccccc32)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H21FN4O5S/c1-34-24(31)17-10-16(11-19(12-17)28-35(32,33)20-8-6-18(25)7-9-20)13-26-23(30)14-29-15-27-21-4-2-3-5-22(21)29/h2-12,15,28H,13-14H2,1H3,(H,26,30)
InChIKeyZVQOCJOGAHEJCM-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.08
Rot. Bonds8

About methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate

methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate (PubChem CID 42431934) has the molecular formula C24H21FN4O5S and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
PubChem CID42431934
Molecular FormulaC24H21FN4O5S
Molecular Weight496.52 g/mol
Exact Mass496.12
IUPAC Namemethyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(CNC(=O)Cn2cnc3ccccc32)cc(NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C24H21FN4O5S/c1-34-24(31)17-10-16(11-19(12-17)28-35(32,33)20-8-6-18(25)7-9-20)13-26-23(30)14-29-15-27-21-4-2-3-5-22(21)29/h2-12,15,28H,13-14H2,1H3,(H,26,30)
InChIKeyZVQOCJOGAHEJCM-UHFFFAOYSA-N
XLogP3.08
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[[2-(1,3-thiazol-4-yl)acetyl]amino]methyl]benzoate
CID 42484012
2-(benzimidazol-1-yl)-N'-(4-fluorophenyl)sulfonylacetohydrazide
CID 8823013
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]benzoate
CID 42246473
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
methyl 3-[(4-fluorophenyl)sulfonylamino]-5-[(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)methyl]benzoate
CID 42170807
N-[3-(benzimidazol-1-yl)propyl]-4-[(4-fluorophenyl)sulfamoyl]benzamide
CID 55407936
methyl 3-[[[(4R)-2,2-dimethyloxane-4-carbonyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate
CID 26355225
2-(benzimidazol-1-yl)-N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]acetamide
CID 121137385
ethyl 4-[[[2-(benzimidazol-1-yl)acetyl]amino]sulfamoyl]benzoate
CID 8823036
N-[3-(benzimidazol-1-yl)propyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 17419797
2-(benzimidazol-1-yl)-N-propylacetamide
CID 17028466
methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate
CID 118755819

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate (CID 42431934) is methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate is COC(=O)c1cc(CNC(=O)Cn2cnc3ccccc32)cc(NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
The InChIKey is ZVQOCJOGAHEJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5S/c1-34-24(31)17-10-16(11-19(12-17)28-35(32,33)20-8-6-18(25)7-9-20)13-26-23(30)14-29-15-27-21-4-2-3-5-22(21)29/h2-12,15,28H,13-14H2,1H3,(H,26,30).
What are the key properties of methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate?
methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate has a molecular weight of 496.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(benzimidazol-1-yl)acetyl]amino]methyl]-5-[(4-fluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 42431934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).