4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione

C13H17N3O4S — CID 66076108

IUPAC4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C13H17N3O4S/c1-13(2)12(18)15-11(17)8-16(13)21(19,20)10-5-3-4-9(6-10)7-14/h3-6H,7-8,14H2,1-2H3,(H,15,17,18)
InChIKeyYFGKNGHCZLLDSJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP-0.43
Rot. Bonds3

About 4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione

4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66076108) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione
PubChem CID66076108
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C13H17N3O4S/c1-13(2)12(18)15-11(17)8-16(13)21(19,20)10-5-3-4-9(6-10)7-14/h3-6H,7-8,14H2,1-2H3,(H,15,17,18)
InChIKeyYFGKNGHCZLLDSJ-UHFFFAOYSA-N
XLogP-0.43
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione (CID 66076108) is 4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1cccc(CN)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is YFGKNGHCZLLDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-13(2)12(18)15-11(17)8-16(13)21(19,20)10-5-3-4-9(6-10)7-14/h3-6H,7-8,14H2,1-2H3,(H,15,17,18).
What are the key properties of 4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione?
4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 311.36 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66076108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).