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

C12H13Cl2N3O2S — CID 33220676

IUPAC2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H13Cl2N3O2S/c13-11-2-1-10(9-12(11)14)20(18,19)17-7-5-16(4-3-15)6-8-17/h1-2,9H,4-8H2
InChIKeyKBTXOJLPXBRAAB-UHFFFAOYSA-N
MW334.23 g/mol
LogP1.82
Rot. Bonds3

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

2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile (PubChem CID 33220676) has the molecular formula C12H13Cl2N3O2S and a molecular weight of 334.23 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile
PubChem CID33220676
Molecular FormulaC12H13Cl2N3O2S
Molecular Weight334.23 g/mol
Exact Mass333.01
IUPAC Name2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H13Cl2N3O2S/c13-11-2-1-10(9-12(11)14)20(18,19)17-7-5-16(4-3-15)6-8-17/h1-2,9H,4-8H2
InChIKeyKBTXOJLPXBRAAB-UHFFFAOYSA-N
XLogP1.82
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 115601913
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34911945
3-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 103989320
1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine
CID 106546622
2-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]acetonitrile
CID 63337013
2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 38812795
1-(3,4-dichlorophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929370
1-(3,4-dichlorophenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 55352199
1-(4-chlorophenyl)-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 3708259
4-bromo-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80672110
(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8690526

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile (CID 33220676) is 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile is N#CCN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile?
The InChIKey is KBTXOJLPXBRAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2S/c13-11-2-1-10(9-12(11)14)20(18,19)17-7-5-16(4-3-15)6-8-17/h1-2,9H,4-8H2.
What are the key properties of 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile?
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile has a molecular weight of 334.23 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]acetonitrile is sourced from PubChem (CID 33220676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).