[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

C24H30N4O5S — CID 55309304

IUPAC[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1
InChIInChI=1S/C24H30N4O5S/c1-6-17-7-9-18(10-8-17)25-24(30)16(2)33-23(29)14-13-22-26-20-15-19(34(31,32)27(3)4)11-12-21(20)28(22)5/h7-12,15-16H,6,13-14H2,1-5H3,(H,25,30)
InChIKeyYKCLCTIQMXWXFB-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.89
Rot. Bonds9

About [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate

[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 55309304) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
PubChem CID55309304
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1
InChIInChI=1S/C24H30N4O5S/c1-6-17-7-9-18(10-8-17)25-24(30)16(2)33-23(29)14-13-22-26-20-15-19(34(31,32)27(3)4)11-12-21(20)28(22)5/h7-12,15-16H,6,13-14H2,1-5H3,(H,25,30)
InChIKeyYKCLCTIQMXWXFB-UHFFFAOYSA-N
XLogP2.89
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-ethylphenyl)propanamide
CID 24635105
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55309257
[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
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-[(2S)-1-aminopropan-2-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-methylpropanamide
CID 129414976
N-(3,5-dimethoxyphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 30878815
N-(4-bromo-3-methylphenyl)-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 24580498
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 26202172
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 30864976

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate (CID 55309304) is [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is CCc1ccc(NC(=O)C(C)OC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)cc1.
What is the InChIKey of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is YKCLCTIQMXWXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-6-17-7-9-18(10-8-17)25-24(30)16(2)33-23(29)14-13-22-26-20-15-19(34(31,32)27(3)4)11-12-21(20)28(22)5/h7-12,15-16H,6,13-14H2,1-5H3,(H,25,30).
What are the key properties of [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate?
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 486.59 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 55309304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).