2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile

C23H28N4O3S — CID 52690471

IUPAC2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cc(C)cc(C)c1
InChIInChI=1S/C23H28N4O3S/c1-4-25(21-14-18(2)13-19(3)15-21)17-23(28)26-9-11-27(12-10-26)31(29,30)22-8-6-5-7-20(22)16-24/h5-8,13-15H,4,9-12,17H2,1-3H3
InChIKeyOGYZTGFJUNVXFM-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.53
Rot. Bonds6

About 2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 52690471) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID52690471
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cc(C)cc(C)c1
InChIInChI=1S/C23H28N4O3S/c1-4-25(21-14-18(2)13-19(3)15-21)17-23(28)26-9-11-27(12-10-26)31(29,30)22-8-6-5-7-20(22)16-24/h5-8,13-15H,4,9-12,17H2,1-3H3
InChIKeyOGYZTGFJUNVXFM-UHFFFAOYSA-N
XLogP2.53
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55648573
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
2-[4-[2-[(3-chlorophenyl)methyl-ethylamino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 52625014
4-[4-[2-(N-ethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55838179
2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17488169
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55437581
2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24681815
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 52690471) is 2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile is CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1cc(C)cc(C)c1.
What is the InChIKey of 2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is OGYZTGFJUNVXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-4-25(21-14-18(2)13-19(3)15-21)17-23(28)26-9-11-27(12-10-26)31(29,30)22-8-6-5-7-20(22)16-24/h5-8,13-15H,4,9-12,17H2,1-3H3.
What are the key properties of 2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 440.57 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 52690471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).