2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile

C13H15N3O3S — CID 106833379

IUPAC2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
SMILESCc1cc(S(=O)(=O)N2CCN(C)C(=O)C2)ccc1C#N
InChIInChI=1S/C13H15N3O3S/c1-10-7-12(4-3-11(10)8-14)20(18,19)16-6-5-15(2)13(17)9-16/h3-4,7H,5-6,9H2,1-2H3
InChIKeyJKGSOHKFOVYMOZ-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.33
Rot. Bonds2

About 2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile

2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 106833379) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
PubChem CID106833379
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
SMILESCc1cc(S(=O)(=O)N2CCN(C)C(=O)C2)ccc1C#N
InChIInChI=1S/C13H15N3O3S/c1-10-7-12(4-3-11(10)8-14)20(18,19)16-6-5-15(2)13(17)9-16/h3-4,7H,5-6,9H2,1-2H3
InChIKeyJKGSOHKFOVYMOZ-UHFFFAOYSA-N
XLogP0.33
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxy-3-methylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708141
2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile
CID 106832995
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605
4-(4-chlorophenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708129
4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile
CID 106920510
4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847429
4-(3-fluoro-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847301
1-methyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-one
CID 110708137
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100
4-(4-ethoxyphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708179
4-[3-(1-hydroxyethyl)phenyl]sulfonyl-1-methylpiperazin-2-one
CID 64693296

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile (CID 106833379) is 2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile is Cc1cc(S(=O)(=O)N2CCN(C)C(=O)C2)ccc1C#N.
What is the InChIKey of 2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is JKGSOHKFOVYMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-10-7-12(4-3-11(10)8-14)20(18,19)16-6-5-15(2)13(17)9-16/h3-4,7H,5-6,9H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile?
2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 293.35 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 106833379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).