4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile

C20H21N3O3S — CID 27329948

IUPAC4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)c1
InChIInChI=1S/C20H21N3O3S/c1-15-3-8-19(16(2)13-15)20(24)22-9-11-23(12-10-22)27(25,26)18-6-4-17(14-21)5-7-18/h3-8,13H,9-12H2,1-2H3
InChIKeyLWUJECYKIFQBGE-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.32
Rot. Bonds3

About 4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile

4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 27329948) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID27329948
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)c1
InChIInChI=1S/C20H21N3O3S/c1-15-3-8-19(16(2)13-15)20(24)22-9-11-23(12-10-22)27(25,26)18-6-4-17(14-21)5-7-18/h3-8,13H,9-12H2,1-2H3
InChIKeyLWUJECYKIFQBGE-UHFFFAOYSA-N
XLogP2.32
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethylphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 7535266
4-[4-(4,5-dimethylthiophene-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 33276974
4-[4-(2,5-difluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27330153
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
4-[4-(6-chloro-2-methylquinoline-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 41447194
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
(2,4-dichlorophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4807172
(2,5-dimethylphenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 7809128
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile (CID 27329948) is 4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(C)c1.
What is the InChIKey of 4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is LWUJECYKIFQBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-15-3-8-19(16(2)13-15)20(24)22-9-11-23(12-10-22)27(25,26)18-6-4-17(14-21)5-7-18/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile?
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 383.47 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 27329948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).