4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one

C13H19N3O3S — CID 63600786

IUPAC4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H19N3O3S/c1-3-11-13(17)15-6-7-16(11)20(18,19)12-8-10(14)5-4-9(12)2/h4-5,8,11H,3,6-7,14H2,1-2H3,(H,15,17)
InChIKeyWRVFQGFNPHYZGD-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.48
Rot. Bonds3

About 4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one

4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one (PubChem CID 63600786) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
PubChem CID63600786
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H19N3O3S/c1-3-11-13(17)15-6-7-16(11)20(18,19)12-8-10(14)5-4-9(12)2/h4-5,8,11H,3,6-7,14H2,1-2H3,(H,15,17)
InChIKeyWRVFQGFNPHYZGD-UHFFFAOYSA-N
XLogP0.48
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one?
The IUPAC name of 4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one (CID 63600786) is 4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1S(=O)(=O)c1cc(N)ccc1C.
What is the InChIKey of 4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one?
The InChIKey is WRVFQGFNPHYZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-11-13(17)15-6-7-16(11)20(18,19)12-8-10(14)5-4-9(12)2/h4-5,8,11H,3,6-7,14H2,1-2H3,(H,15,17).
What are the key properties of 4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one?
4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one has a molecular weight of 297.38 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one is sourced from PubChem (CID 63600786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).