4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile

C14H19N3O2S — CID 106998938

IUPAC4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1C(C)CNCC1C
InChIInChI=1S/C14H19N3O2S/c1-10-6-13(7-15)4-5-14(10)20(18,19)17-11(2)8-16-9-12(17)3/h4-6,11-12,16H,8-9H2,1-3H3
InChIKeyQBWJPFDDLANGIV-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.24
Rot. Bonds2

About 4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile

4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile (PubChem CID 106998938) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile
PubChem CID106998938
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1C(C)CNCC1C
InChIInChI=1S/C14H19N3O2S/c1-10-6-13(7-15)4-5-14(10)20(18,19)17-11(2)8-16-9-12(17)3/h4-6,11-12,16H,8-9H2,1-3H3
InChIKeyQBWJPFDDLANGIV-UHFFFAOYSA-N
XLogP1.24
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106997230
3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969685
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103829091
1-(2-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine
CID 63911398
3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 124691037
4-cyano-2-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120724642
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 103828847
4-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 119962403
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
2-[1-(4-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106996528
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 82755462

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile (CID 106998938) is 4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1C(C)CNCC1C.
What is the InChIKey of 4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile?
The InChIKey is QBWJPFDDLANGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10-6-13(7-15)4-5-14(10)20(18,19)17-11(2)8-16-9-12(17)3/h4-6,11-12,16H,8-9H2,1-3H3.
What are the key properties of 4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile?
4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile has a molecular weight of 293.39 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 106998938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).