5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide

C12H18N4O3S — CID 103287123

IUPAC5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N)ccc1N1CCN(C)C(=O)C1
InChIInChI=1S/C12H18N4O3S/c1-14-20(18,19)11-7-9(13)3-4-10(11)16-6-5-15(2)12(17)8-16/h3-4,7,14H,5-6,8,13H2,1-2H3
InChIKeyJVEXSQYVULSHPC-UHFFFAOYSA-N
MW298.37 g/mol
LogP-0.54
Rot. Bonds3

About 5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide

5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide (PubChem CID 103287123) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide
PubChem CID103287123
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1cc(N)ccc1N1CCN(C)C(=O)C1
InChIInChI=1S/C12H18N4O3S/c1-14-20(18,19)11-7-9(13)3-4-10(11)16-6-5-15(2)12(17)8-16/h3-4,7,14H,5-6,8,13H2,1-2H3
InChIKeyJVEXSQYVULSHPC-UHFFFAOYSA-N
XLogP-0.54
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-methyl-2-piperazin-1-ylbenzenesulfonamide
CID 103286986
5-amino-2-(4-hydroxy-4-methylpiperidin-1-yl)-N-methylbenzenesulfonamide
CID 103287216
5-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694563
5-amino-N-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenesulfonamide
CID 103505188
5-amino-2-(2,2-dimethylmorpholin-4-yl)-N-methylbenzenesulfonamide
CID 103286780
5-amino-2-(3,5-dimethylpiperidin-1-yl)-N-methylbenzenesulfonamide
CID 103286576
5-amino-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-methylbenzenesulfonamide
CID 103287518
4-amino-2-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 64694972
4-(2-amino-5-chlorophenyl)-1-methylpiperazin-2-one
CID 115469047
5-amino-N-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzenesulfonamide
CID 106252171
2-amino-4-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide
CID 79466909
4-(2-amino-4,5-difluorophenyl)-1-methylpiperazin-2-one
CID 112751827

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide (CID 103287123) is 5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide is CNS(=O)(=O)c1cc(N)ccc1N1CCN(C)C(=O)C1.
What is the InChIKey of 5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide?
The InChIKey is JVEXSQYVULSHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-14-20(18,19)11-7-9(13)3-4-10(11)16-6-5-15(2)12(17)8-16/h3-4,7,14H,5-6,8,13H2,1-2H3.
What are the key properties of 5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide?
5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide has a molecular weight of 298.37 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-2-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 103287123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).