ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate

C21H24N4O5S — CID 53064133

IUPACethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCn2cnc3cc(S(=O)(=O)N(C)C)ccc32)cc1
InChIInChI=1S/C21H24N4O5S/c1-4-30-21(27)15-5-7-16(8-6-15)23-20(26)11-12-25-14-22-18-13-17(9-10-19(18)25)31(28,29)24(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,26)
InChIKeyDZELOSSAOXRCSG-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.49
Rot. Bonds8

About ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate

ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate (PubChem CID 53064133) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate
PubChem CID53064133
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Nameethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCn2cnc3cc(S(=O)(=O)N(C)C)ccc32)cc1
InChIInChI=1S/C21H24N4O5S/c1-4-30-21(27)15-5-7-16(8-6-15)23-20(26)11-12-25-14-22-18-13-17(9-10-19(18)25)31(28,29)24(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,26)
InChIKeyDZELOSSAOXRCSG-UHFFFAOYSA-N
XLogP2.49
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
CID 53064107
ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate
CID 53064019
3-[5-(diethylsulfamoyl)benzimidazol-1-yl]-N-(3,5-dimethoxyphenyl)propanamide
CID 53064189
N-(2,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
CID 53064134
3-[5-(diethylsulfamoyl)benzimidazol-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 53064222
ethyl 4-[[2-(5,6-dimethylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 1147047
N-[2-(azepan-1-yl)ethyl]-3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanamide
CID 53064146
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-ethylphenyl)propanamide
CID 24635105
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
CID 24580395
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 24589483
N-(4-acetylphenyl)-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077664
ethyl 4-[[2-[(4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate (CID 53064133) is ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCn2cnc3cc(S(=O)(=O)N(C)C)ccc32)cc1.
What is the InChIKey of ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate?
The InChIKey is DZELOSSAOXRCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-4-30-21(27)15-5-7-16(8-6-15)23-20(26)11-12-25-14-22-18-13-17(9-10-19(18)25)31(28,29)24(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate?
ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate has a molecular weight of 444.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-(dimethylsulfamoyl)benzimidazol-1-yl]propanoylamino]benzoate is sourced from PubChem (CID 53064133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).