2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile

C12H19N5O2S — CID 63341210

IUPAC2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCc1nc(S(=O)(=O)N2CCN(C(C)C#N)CC2)cn1C
InChIInChI=1S/C12H19N5O2S/c1-10(8-13)16-4-6-17(7-5-16)20(18,19)12-9-15(3)11(2)14-12/h9-10H,4-7H2,1-3H3
InChIKeyDBZFQVZONOHRQE-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.05
Rot. Bonds3

About 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile

2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile (PubChem CID 63341210) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
PubChem CID63341210
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile
SMILESCc1nc(S(=O)(=O)N2CCN(C(C)C#N)CC2)cn1C
InChIInChI=1S/C12H19N5O2S/c1-10(8-13)16-4-6-17(7-5-16)20(18,19)12-9-15(3)11(2)14-12/h9-10H,4-7H2,1-3H3
InChIKeyDBZFQVZONOHRQE-UHFFFAOYSA-N
XLogP-0.05
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 62311267
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-amine
CID 63340970
(2R)-2-amino-1-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 120873149
4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine
CID 106839595
3-amino-1-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 120873146
1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 133282675
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8744775
4-(4,5-dimethylimidazol-1-yl)-6-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-2-methylpyrimidine
CID 122345271
4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole
CID 80667755
3-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]-6-(4-methylpiperidin-1-yl)pyridazine
CID 122336258
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60673369
5-(1,2-dimethylimidazol-4-yl)sulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 121170841

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile (CID 63341210) is 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile is Cc1nc(S(=O)(=O)N2CCN(C(C)C#N)CC2)cn1C.
What is the InChIKey of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
The InChIKey is DBZFQVZONOHRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-10(8-13)16-4-6-17(7-5-16)20(18,19)12-9-15(3)11(2)14-12/h9-10H,4-7H2,1-3H3.
What are the key properties of 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile?
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile has a molecular weight of 297.38 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanenitrile is sourced from PubChem (CID 63341210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).