5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide

C13H16N4O3S — CID 79095352

IUPAC5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCNCC2C#N)cc1C(N)=O
InChIInChI=1S/C13H16N4O3S/c1-9-2-3-11(6-12(9)13(15)18)21(19,20)17-5-4-16-8-10(17)7-14/h2-3,6,10,16H,4-5,8H2,1H3,(H2,15,18)
InChIKeyDFQFSGVTSBMOHW-UHFFFAOYSA-N
MW308.36 g/mol
LogP-0.42
Rot. Bonds3

About 5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide

5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide (PubChem CID 79095352) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide.

Molecular Properties

Compound Name5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide
PubChem CID79095352
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCNCC2C#N)cc1C(N)=O
InChIInChI=1S/C13H16N4O3S/c1-9-2-3-11(6-12(9)13(15)18)21(19,20)17-5-4-16-8-10(17)7-14/h2-3,6,10,16H,4-5,8H2,1H3,(H2,15,18)
InChIKeyDFQFSGVTSBMOHW-UHFFFAOYSA-N
XLogP-0.42
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(3-chlorophenyl)piperazin-1-yl]sulfonyl-2-methylbenzamide
CID 120776834
methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate
CID 79095226
5-[2-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride
CID 120763116
1-(3-chloro-4-fluorophenyl)sulfonylpiperazine-2-carbonitrile
CID 79091604
1-(5-fluoro-2-methylphenyl)sulfonylpiperazine-2-carbonitrile
CID 79092149
1-(3-chloro-4-methoxyphenyl)sulfonylpiperazine-2-carbonitrile
CID 79091219
1-(4-fluoro-3-nitrophenyl)sulfonylpiperazine-2-carbonitrile
CID 79095219
1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carbonitrile
CID 79095235
1-(2-chloro-4-methylphenyl)sulfonylpiperazine-2-carbonitrile
CID 79091756
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzamide
CID 46406612
5-(azetidin-3-ylsulfamoyl)-2-methylbenzamide
CID 66186326
5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 102786347

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide?
The IUPAC name of 5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide (CID 79095352) is 5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide.
What is the SMILES notation for 5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide?
The canonical SMILES for 5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide is Cc1ccc(S(=O)(=O)N2CCNCC2C#N)cc1C(N)=O.
What is the InChIKey of 5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide?
The InChIKey is DFQFSGVTSBMOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-9-2-3-11(6-12(9)13(15)18)21(19,20)17-5-4-16-8-10(17)7-14/h2-3,6,10,16H,4-5,8H2,1H3,(H2,15,18).
What are the key properties of 5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide?
5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide has a molecular weight of 308.36 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanopiperazin-1-yl)sulfonyl-2-methylbenzamide is sourced from PubChem (CID 79095352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).