2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile

C21H25N3O2S — CID 110350399

IUPAC2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESCCc1ccc(C(C#N)N2CCN(S(=O)(=O)c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H25N3O2S/c1-3-18-7-9-19(10-8-18)21(16-22)23-11-13-24(14-12-23)27(25,26)20-6-4-5-17(2)15-20/h4-10,15,21H,3,11-14H2,1-2H3
InChIKeyBBYCZQVUYGGKGO-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.13
Rot. Bonds5

About 2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile

2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile (PubChem CID 110350399) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
PubChem CID110350399
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESCCc1ccc(C(C#N)N2CCN(S(=O)(=O)c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H25N3O2S/c1-3-18-7-9-19(10-8-18)21(16-22)23-11-13-24(14-12-23)27(25,26)20-6-4-5-17(2)15-20/h4-10,15,21H,3,11-14H2,1-2H3
InChIKeyBBYCZQVUYGGKGO-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349647
4-[cyano-(4-ethylphenyl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 110350392
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349739
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-phenylacetonitrile
CID 112799273
2-(4-methoxyphenyl)-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350015
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetonitrile
CID 110350218
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349842
1-(4-ethylphenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 4994124
2-(4-methoxyphenyl)-2-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]acetonitrile
CID 110350016
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile (CID 110350399) is 2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile is CCc1ccc(C(C#N)N2CCN(S(=O)(=O)c3cccc(C)c3)CC2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The InChIKey is BBYCZQVUYGGKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-18-7-9-19(10-8-18)21(16-22)23-11-13-24(14-12-23)27(25,26)20-6-4-5-17(2)15-20/h4-10,15,21H,3,11-14H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile has a molecular weight of 383.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]acetonitrile is sourced from PubChem (CID 110350399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).