1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile

C11H11Cl2N3O2S — CID 79091610

IUPAC1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile
SMILESN#CC1CNCCN1S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl2N3O2S/c12-9-2-1-3-10(11(9)13)19(17,18)16-5-4-15-7-8(16)6-14/h1-3,8,15H,4-5,7H2
InChIKeyKDEVMGXYYOQWMV-UHFFFAOYSA-N
MW320.20 g/mol
LogP1.48
Rot. Bonds2

About 1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile

1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile (PubChem CID 79091610) has the molecular formula C11H11Cl2N3O2S and a molecular weight of 320.20 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile
PubChem CID79091610
Molecular FormulaC11H11Cl2N3O2S
Molecular Weight320.20 g/mol
Exact Mass318.99
IUPAC Name1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile
SMILESN#CC1CNCCN1S(=O)(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C11H11Cl2N3O2S/c12-9-2-1-3-10(11(9)13)19(17,18)16-5-4-15-7-8(16)6-14/h1-3,8,15H,4-5,7H2
InChIKeyKDEVMGXYYOQWMV-UHFFFAOYSA-N
XLogP1.48
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile?
The IUPAC name of 1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile (CID 79091610) is 1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile.
What is the SMILES notation for 1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile?
The canonical SMILES for 1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile is N#CC1CNCCN1S(=O)(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile?
The InChIKey is KDEVMGXYYOQWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O2S/c12-9-2-1-3-10(11(9)13)19(17,18)16-5-4-15-7-8(16)6-14/h1-3,8,15H,4-5,7H2.
What are the key properties of 1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile?
1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile has a molecular weight of 320.20 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)sulfonylpiperazine-2-carbonitrile is sourced from PubChem (CID 79091610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).