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

C13H19N3O4S — CID 63596125

IUPAC4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCOc1cc(N)ccc1S(=O)(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C13H19N3O4S/c1-13(2)12(17)15-6-7-16(13)21(18,19)11-5-4-9(14)8-10(11)20-3/h4-5,8H,6-7,14H2,1-3H3,(H,15,17)
InChIKeyIROJAYAKSRSVFR-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.18
Rot. Bonds3

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

4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 63596125) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID63596125
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCOc1cc(N)ccc1S(=O)(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C13H19N3O4S/c1-13(2)12(17)15-6-7-16(13)21(18,19)11-5-4-9(14)8-10(11)20-3/h4-5,8H,6-7,14H2,1-3H3,(H,15,17)
InChIKeyIROJAYAKSRSVFR-UHFFFAOYSA-N
XLogP0.18
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one (CID 63596125) is 4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is COc1cc(N)ccc1S(=O)(=O)N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is IROJAYAKSRSVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2)12(17)15-6-7-16(13)21(18,19)11-5-4-9(14)8-10(11)20-3/h4-5,8H,6-7,14H2,1-3H3,(H,15,17).
What are the key properties of 4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 313.38 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63596125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).