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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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).