3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione

C13H17N3O4S — CID 66068785

IUPAC3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(NC)cc1
InChIInChI=1S/C13H17N3O4S/c1-3-11-13(18)15-12(17)8-16(11)21(19,20)10-6-4-9(14-2)5-7-10/h4-7,11,14H,3,8H2,1-2H3,(H,15,17,18)
InChIKeySMAWORAHHWTLHC-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.15
Rot. Bonds4

About 3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione

3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione (PubChem CID 66068785) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione
PubChem CID66068785
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(NC)cc1
InChIInChI=1S/C13H17N3O4S/c1-3-11-13(18)15-12(17)8-16(11)21(19,20)10-6-4-9(14-2)5-7-10/h4-7,11,14H,3,8H2,1-2H3,(H,15,17,18)
InChIKeySMAWORAHHWTLHC-UHFFFAOYSA-N
XLogP0.15
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66070097
4-[(2-amino-4-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66069947
3-ethyl-4-[4-(ethylamino)phenyl]sulfonylpiperazin-2-one
CID 63604777
2-ethyl-3,5-dioxopiperazine-1-sulfonamide
CID 66067408
5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 66070031
4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067065
3-ethyl-4-[(3-hydrazinyl-2-pyridinyl)sulfonyl]piperazine-2,6-dione
CID 103301737
4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067321
4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66069437
4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66068182
4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66067127
4-[(4-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66068360

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione (CID 66068785) is 3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(NC)cc1.
What is the InChIKey of 3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione?
The InChIKey is SMAWORAHHWTLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-11-13(18)15-12(17)8-16(11)21(19,20)10-6-4-9(14-2)5-7-10/h4-7,11,14H,3,8H2,1-2H3,(H,15,17,18).
What are the key properties of 3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione?
3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione has a molecular weight of 311.36 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione is sourced from PubChem (CID 66068785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).