4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

C13H19N3O3S — CID 63594591

IUPAC4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)C2(C)C)c(N)c1
InChIInChI=1S/C13H19N3O3S/c1-9-4-5-11(10(14)8-9)20(18,19)16-7-6-15-12(17)13(16,2)3/h4-5,8H,6-7,14H2,1-3H3,(H,15,17)
InChIKeyQRKSQGXCJTUQKC-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.48
Rot. Bonds2

About 4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one

4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 63594591) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID63594591
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)C2(C)C)c(N)c1
InChIInChI=1S/C13H19N3O3S/c1-9-4-5-11(10(14)8-9)20(18,19)16-7-6-15-12(17)13(16,2)3/h4-5,8H,6-7,14H2,1-3H3,(H,15,17)
InChIKeyQRKSQGXCJTUQKC-UHFFFAOYSA-N
XLogP0.48
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (CID 63594591) is 4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is Cc1ccc(S(=O)(=O)N2CCNC(=O)C2(C)C)c(N)c1.
What is the InChIKey of 4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is QRKSQGXCJTUQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9-4-5-11(10(14)8-9)20(18,19)16-7-6-15-12(17)13(16,2)3/h4-5,8H,6-7,14H2,1-3H3,(H,15,17).
What are the key properties of 4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 297.38 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63594591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).