2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile

C21H25N3O3S — CID 110349930

IUPAC2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-16-7-8-21(17(2)13-16)28(25,26)24-11-9-23(10-12-24)20(15-22)18-5-4-6-19(14-18)27-3/h4-8,13-14,20H,9-12H2,1-3H3
InChIKeyQIRMUIUZIQTMHK-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.88
Rot. Bonds5

About 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile

2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile (PubChem CID 110349930) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
PubChem CID110349930
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
SMILESCOc1cccc(C(C#N)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-16-7-8-21(17(2)13-16)28(25,26)24-11-9-23(10-12-24)20(15-22)18-5-4-6-19(14-18)27-3/h4-8,13-14,20H,9-12H2,1-3H3
InChIKeyQIRMUIUZIQTMHK-UHFFFAOYSA-N
XLogP2.88
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349475
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349842
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412373
(2S)-2-[4-(2-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 97308806
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
2-(4-methoxyphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350015
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8659772
1-(2,4-dimethylphenyl)sulfonyl-4-[1-(3-nitrophenyl)ethyl]piperazine
CID 24679993
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46489728
2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350016
1-(1-cyclopropylethyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 110708837

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile (CID 110349930) is 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile is COc1cccc(C(C#N)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
The InChIKey is QIRMUIUZIQTMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-16-7-8-21(17(2)13-16)28(25,26)24-11-9-23(10-12-24)20(15-22)18-5-4-6-19(14-18)27-3/h4-8,13-14,20H,9-12H2,1-3H3.
What are the key properties of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile?
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile has a molecular weight of 399.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 110349930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).