2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile

C21H25N3O2S — CID 110349753

IUPAC2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
SMILESCc1cccc(CS(=O)(=O)N2CCN(C(C#N)c3ccccc3C)CC2)c1
InChIInChI=1S/C21H25N3O2S/c1-17-6-5-8-19(14-17)16-27(25,26)24-12-10-23(11-13-24)21(15-22)20-9-4-3-7-18(20)2/h3-9,14,21H,10-13,16H2,1-2H3
InChIKeyPMFCLNAFQQZZPS-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.02
Rot. Bonds5

About 2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile

2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile (PubChem CID 110349753) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
PubChem CID110349753
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
SMILESCc1cccc(CS(=O)(=O)N2CCN(C(C#N)c3ccccc3C)CC2)c1
InChIInChI=1S/C21H25N3O2S/c1-17-6-5-8-19(14-17)16-27(25,26)24-12-10-23(11-13-24)21(15-22)20-9-4-3-7-18(20)2/h3-9,14,21H,10-13,16H2,1-2H3
InChIKeyPMFCLNAFQQZZPS-UHFFFAOYSA-N
XLogP3.02
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenyl)-2-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110349752
2-(4-methoxyphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350015
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349739
1-[(3-methylphenyl)methylsulfonyl]-N-[(2-methylphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 43916659
2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349745
2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350016
benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate
CID 110349721
2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110350399
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanamine
CID 64674060

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile (CID 110349753) is 2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile is Cc1cccc(CS(=O)(=O)N2CCN(C(C#N)c3ccccc3C)CC2)c1.
What is the InChIKey of 2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile?
The InChIKey is PMFCLNAFQQZZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-17-6-5-8-19(14-17)16-27(25,26)24-12-10-23(11-13-24)21(15-22)20-9-4-3-7-18(20)2/h3-9,14,21H,10-13,16H2,1-2H3.
What are the key properties of 2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile?
2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile has a molecular weight of 383.52 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 110349753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).