[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

C28H24N6O5S — CID 25048992

IUPAC[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C28H24N6O5S/c1-2-24(26(35)31-18-12-14-19(15-13-18)40(37,38)34-28-29-16-7-17-30-28)39-27(36)21-9-4-3-8-20(21)25-32-22-10-5-6-11-23(22)33-25/h3-17,24H,2H2,1H3,(H,31,35)(H,32,33)(H,29,30,34)
InChIKeyYAISSNAOLLHILJ-UHFFFAOYSA-N
MW556.60 g/mol
LogP4.39
Rot. Bonds9

About [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 25048992) has the molecular formula C28H24N6O5S and a molecular weight of 556.60 g/mol. Its IUPAC name is [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
PubChem CID25048992
Molecular FormulaC28H24N6O5S
Molecular Weight556.60 g/mol
Exact Mass556.15
IUPAC Name[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C28H24N6O5S/c1-2-24(26(35)31-18-12-14-19(15-13-18)40(37,38)34-28-29-16-7-17-30-28)39-27(36)21-9-4-3-8-20(21)25-32-22-10-5-6-11-23(22)33-25/h3-17,24H,2H2,1H3,(H,31,35)(H,32,33)(H,29,30,34)
InChIKeyYAISSNAOLLHILJ-UHFFFAOYSA-N
XLogP4.39
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25037136
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[1-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 25038111
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860352
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23803164
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 25045902
[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-2-oxoethyl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25045429
2-(2-methylphenoxy)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 43908529
[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999949
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25049573
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999646
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23802896

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The IUPAC name of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (CID 25048992) is [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The InChIKey is YAISSNAOLLHILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O5S/c1-2-24(26(35)31-18-12-14-19(15-13-18)40(37,38)34-28-29-16-7-17-30-28)39-27(36)21-9-4-3-8-20(21)25-32-22-10-5-6-11-23(22)33-25/h3-17,24H,2H2,1H3,(H,31,35)(H,32,33)(H,29,30,34).
What are the key properties of [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate has a molecular weight of 556.60 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 25048992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).