2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile

C22H25N3O3S — CID 17488169

IUPAC2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)c1
InChIInChI=1S/C22H25N3O3S/c1-17-7-8-19(18(2)15-17)9-10-22(26)24-11-13-25(14-12-24)29(27,28)21-6-4-3-5-20(21)16-23/h3-8,15H,9-14H2,1-2H3
InChIKeyLDHWUQJZLHWLJW-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.64
Rot. Bonds5

About 2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile

2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 17488169) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID17488169
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)c1
InChIInChI=1S/C22H25N3O3S/c1-17-7-8-19(18(2)15-17)9-10-22(26)24-11-13-25(14-12-24)29(27,28)21-6-4-3-5-20(21)16-23/h3-8,15H,9-14H2,1-2H3
InChIKeyLDHWUQJZLHWLJW-UHFFFAOYSA-N
XLogP2.64
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-4-oxobutanoate
CID 9089473
2-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822233
2-[4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24681815
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 52690471
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
2-[4-[2-[ethyl-[(3-methylphenyl)methyl]amino]acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55648573
N-[3-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 24679879
2-[4-[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27806892
3-(2-fluorophenyl)-1-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110603278

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 17488169) is 2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile is Cc1ccc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)c1.
What is the InChIKey of 2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is LDHWUQJZLHWLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-17-7-8-19(18(2)15-17)9-10-22(26)24-11-13-25(14-12-24)29(27,28)21-6-4-3-5-20(21)16-23/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile?
2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 411.53 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 17488169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).