[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

C26H24N4O7S — CID 25045439

IUPAC[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccc(S(=O)(=O)NC(C)=O)cc4)cc3[nH]2)cc1
InChIInChI=1S/C26H24N4O7S/c1-15(25(32)27-19-7-11-21(12-8-19)38(34,35)30-16(2)31)37-26(33)18-6-13-22-23(14-18)29-24(28-22)17-4-9-20(36-3)10-5-17/h4-15H,1-3H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyQPVWYKCRXKTZNR-UHFFFAOYSA-N
MW536.57 g/mol
LogP3.25
Rot. Bonds8

About [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 25045439) has the molecular formula C26H24N4O7S and a molecular weight of 536.57 g/mol. Its IUPAC name is [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID25045439
Molecular FormulaC26H24N4O7S
Molecular Weight536.57 g/mol
Exact Mass536.14
IUPAC Name[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccc(S(=O)(=O)NC(C)=O)cc4)cc3[nH]2)cc1
InChIInChI=1S/C26H24N4O7S/c1-15(25(32)27-19-7-11-21(12-8-19)38(34,35)30-16(2)31)37-26(33)18-6-13-22-23(14-18)29-24(28-22)17-4-9-20(36-3)10-5-17/h4-15H,1-3H3,(H,27,32)(H,28,29)(H,30,31)
InChIKeyQPVWYKCRXKTZNR-UHFFFAOYSA-N
XLogP3.25
TPSA156.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943862
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 25045436
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]propan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 25049573
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42966975
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680
[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 25049245
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23887917

Frequently Asked Questions

What is the IUPAC name of [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 25045439) is [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccc(S(=O)(=O)NC(C)=O)cc4)cc3[nH]2)cc1.
What is the InChIKey of [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is QPVWYKCRXKTZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O7S/c1-15(25(32)27-19-7-11-21(12-8-19)38(34,35)30-16(2)31)37-26(33)18-6-13-22-23(14-18)29-24(28-22)17-4-9-20(36-3)10-5-17/h4-15H,1-3H3,(H,27,32)(H,28,29)(H,30,31).
What are the key properties of [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 536.57 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 25045439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).