4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one

C13H19N3O3S — CID 79889502

IUPAC4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
SMILESCc1cc(N)c(C)c(S(=O)(=O)N2CCN(C)C(=O)C2)c1
InChIInChI=1S/C13H19N3O3S/c1-9-6-11(14)10(2)12(7-9)20(18,19)16-5-4-15(3)13(17)8-16/h6-7H,4-5,8,14H2,1-3H3
InChIKeyAFGNBTQFSGWBBC-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.35
Rot. Bonds2

About 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one

4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one (PubChem CID 79889502) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
PubChem CID79889502
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
SMILESCc1cc(N)c(C)c(S(=O)(=O)N2CCN(C)C(=O)C2)c1
InChIInChI=1S/C13H19N3O3S/c1-9-6-11(14)10(2)12(7-9)20(18,19)16-5-4-15(3)13(17)8-16/h6-7H,4-5,8,14H2,1-3H3
InChIKeyAFGNBTQFSGWBBC-UHFFFAOYSA-N
XLogP0.35
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-one
CID 110708137
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79889840
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 103530363
3-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79884603
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-2,5-dimethylaniline
CID 79888974
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708150
3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79885293
4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847429
3-(3-methoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 102955371
3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 106998329
3-(3-ethylpiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79888899
4-(2,4-dibromophenyl)sulfonyl-1-methylpiperazin-2-one
CID 64695379

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one?
The IUPAC name of 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one (CID 79889502) is 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one?
The canonical SMILES for 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one is Cc1cc(N)c(C)c(S(=O)(=O)N2CCN(C)C(=O)C2)c1.
What is the InChIKey of 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one?
The InChIKey is AFGNBTQFSGWBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-6-11(14)10(2)12(7-9)20(18,19)16-5-4-15(3)13(17)8-16/h6-7H,4-5,8,14H2,1-3H3.
What are the key properties of 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one?
4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one has a molecular weight of 297.38 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one is sourced from PubChem (CID 79889502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).