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

C14H19N3O2S — CID 28705351

IUPAC2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(CC#N)CC2)c(C)c1
InChIInChI=1S/C14H19N3O2S/c1-12-3-4-14(13(2)11-12)20(18,19)17-9-7-16(6-5-15)8-10-17/h3-4,11H,6-10H2,1-2H3
InChIKeyBYOBEPIUXJACIU-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.13
Rot. Bonds3

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

2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile (PubChem CID 28705351) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
PubChem CID28705351
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)N2CCN(CC#N)CC2)c(C)c1
InChIInChI=1S/C14H19N3O2S/c1-12-3-4-14(13(2)11-12)20(18,19)17-9-7-16(6-5-15)8-10-17/h3-4,11H,6-10H2,1-2H3
InChIKeyBYOBEPIUXJACIU-UHFFFAOYSA-N
XLogP1.13
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799630
N-[1-(cyanomethyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
CID 63625380
3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 103989320
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8694159
4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide
CID 8787857
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
N-(2-cyanophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8730774
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile (CID 28705351) is 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile is Cc1ccc(S(=O)(=O)N2CCN(CC#N)CC2)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
The InChIKey is BYOBEPIUXJACIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-12-3-4-14(13(2)11-12)20(18,19)17-9-7-16(6-5-15)8-10-17/h3-4,11H,6-10H2,1-2H3.
What are the key properties of 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile?
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile has a molecular weight of 293.39 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile is sourced from PubChem (CID 28705351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).