[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

C23H25N5O5S — CID 55309257

IUPAC[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCC(OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H25N5O5S/c1-15(23(30)25-17-7-5-6-16(12-17)14-24)33-22(29)11-10-21-26-19-13-18(34(31,32)27(2)3)8-9-20(19)28(21)4/h5-9,12-13,15H,10-11H2,1-4H3,(H,25,30)
InChIKeyNWDBBCIYDANXFD-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.20
Rot. Bonds8

About [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 55309257) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
PubChem CID55309257
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCC(OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H25N5O5S/c1-15(23(30)25-17-7-5-6-16(12-17)14-24)33-22(29)11-10-21-26-19-13-18(34(31,32)27(2)3)8-9-20(19)28(21)4/h5-9,12-13,15H,10-11H2,1-4H3,(H,25,30)
InChIKeyNWDBBCIYDANXFD-UHFFFAOYSA-N
XLogP2.20
TPSA134.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55309304
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55488665
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55404600
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55309258
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666755
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] butanoate
CID 7796832
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315367
N-[3-(dimethylsulfamoyl)phenyl]-3-(1-methyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24980417
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-methylphenyl)propanamide
CID 24580395
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-pentan-2-ylpropanamide
CID 17479981
N-(3,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 30878815
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 26202172

Frequently Asked Questions

What is the IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (CID 55309257) is [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is CC(OC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is NWDBBCIYDANXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-15(23(30)25-17-7-5-6-16(12-17)14-24)33-22(29)11-10-21-26-19-13-18(34(31,32)27(2)3)8-9-20(19)28(21)4/h5-9,12-13,15H,10-11H2,1-4H3,(H,25,30).
What are the key properties of [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 483.55 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 55309257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).