3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride

C13H18ClN3O2S — CID 119969685

IUPAC3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1C.Cl
InChIInChI=1S/C13H17N3O2S.ClH/c1-10-7-12(8-14)3-4-13(10)19(17,18)16-6-5-15-9-11(16)2;/h3-4,7,11,15H,5-6,9H2,1-2H3;1H
InChIKeyXCRWYHQYKRKHQA-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.27
Rot. Bonds2

About 3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride

3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride (PubChem CID 119969685) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
PubChem CID119969685
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1C.Cl
InChIInChI=1S/C13H17N3O2S.ClH/c1-10-7-12(8-14)3-4-13(10)19(17,18)16-6-5-15-9-11(16)2;/h3-4,7,11,15H,5-6,9H2,1-2H3;1H
InChIKeyXCRWYHQYKRKHQA-UHFFFAOYSA-N
XLogP1.27
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(2R)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 124691037
4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
CID 82755462
4-(2,6-dimethylpiperazin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106998938
4-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methylbenzonitrile;hydrochloride
CID 120776845
4-(4-amino-2-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 103829091
(2S)-1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717060
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperazine
CID 62672958
(2S)-1-(2,4-dibromophenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120717119
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 106997230
(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine
CID 99838369

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride (CID 119969685) is 3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride is Cc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1C.Cl.
What is the InChIKey of 3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The InChIKey is XCRWYHQYKRKHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S.ClH/c1-10-7-12(8-14)3-4-13(10)19(17,18)16-6-5-15-9-11(16)2;/h3-4,7,11,15H,5-6,9H2,1-2H3;1H.
What are the key properties of 3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride has a molecular weight of 315.83 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 119969685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).