1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone

C23H32N4O3S — CID 99946476

IUPAC1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone
SMILESCc1ccc(C)c(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C23H32N4O3S/c1-19-10-11-20(2)22(16-19)27(31(29,30)24(3)4)18-23(28)26-14-12-25(13-15-26)17-21-8-6-5-7-9-21/h5-11,16H,12-15,17-18H2,1-4H3
InChIKeyYWFHGUPKHXTOEC-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.26
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone

1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone (PubChem CID 99946476) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone
PubChem CID99946476
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone
SMILESCc1ccc(C)c(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)N(C)C)c1
InChIInChI=1S/C23H32N4O3S/c1-19-10-11-20(2)22(16-19)27(31(29,30)24(3)4)18-23(28)26-14-12-25(13-15-26)17-21-8-6-5-7-9-21/h5-11,16H,12-15,17-18H2,1-4H3
InChIKeyYWFHGUPKHXTOEC-UHFFFAOYSA-N
XLogP2.26
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-1-piperidin-1-ylethanone
CID 53281969
ethyl 4-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]piperazine-1-carboxylate
CID 92663813
1-(4-benzylpiperazin-1-yl)-2-[dimethylsulfamoyl(methyl)amino]ethanone
CID 100785212
N-benzyl-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-N-methylacetamide
CID 92663790
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 51343926
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 94028182
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-phenylbenzenesulfonamide
CID 2971614
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 1001103
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 51343226
N-(2,5-dimethylphenyl)-4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1339263
ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1085929
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 51343685

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone (CID 99946476) is 1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone is Cc1ccc(C)c(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone?
The InChIKey is YWFHGUPKHXTOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-19-10-11-20(2)22(16-19)27(31(29,30)24(3)4)18-23(28)26-14-12-25(13-15-26)17-21-8-6-5-7-9-21/h5-11,16H,12-15,17-18H2,1-4H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone has a molecular weight of 444.60 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]ethanone is sourced from PubChem (CID 99946476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).