4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile

C13H17N3O2S — CID 63619441

IUPAC4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1C
InChIInChI=1S/C13H17N3O2S/c1-11-10-16(8-7-15(11)2)19(17,18)13-5-3-12(9-14)4-6-13/h3-6,11H,7-8,10H2,1-2H3
InChIKeyOKSXETXTHPZTCB-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.88
Rot. Bonds2

About 4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile

4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 63619441) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID63619441
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1C
InChIInChI=1S/C13H17N3O2S/c1-11-10-16(8-7-15(11)2)19(17,18)13-5-3-12(9-14)4-6-13/h3-6,11H,7-8,10H2,1-2H3
InChIKeyOKSXETXTHPZTCB-UHFFFAOYSA-N
XLogP0.88
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile (CID 63619441) is 4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile is CC1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1C.
What is the InChIKey of 4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is OKSXETXTHPZTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-11-10-16(8-7-15(11)2)19(17,18)13-5-3-12(9-14)4-6-13/h3-6,11H,7-8,10H2,1-2H3.
What are the key properties of 4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile?
4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 279.37 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 63619441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).