4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione

C12H15N3O4S — CID 106919481

IUPAC4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione
SMILESCc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2)ccc1CN
InChIInChI=1S/C12H15N3O4S/c1-8-4-10(3-2-9(8)5-13)20(18,19)15-6-11(16)14-12(17)7-15/h2-4H,5-7,13H2,1H3,(H,14,16,17)
InChIKeyMNHJKUGLGIACQX-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.90
Rot. Bonds3

About 4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione

4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione (PubChem CID 106919481) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione
PubChem CID106919481
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione
SMILESCc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2)ccc1CN
InChIInChI=1S/C12H15N3O4S/c1-8-4-10(3-2-9(8)5-13)20(18,19)15-6-11(16)14-12(17)7-15/h2-4H,5-7,13H2,1H3,(H,14,16,17)
InChIKeyMNHJKUGLGIACQX-UHFFFAOYSA-N
XLogP-0.90
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.90
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

(2-methyl-4-piperidin-1-ylsulfonylphenyl)methanamine
CID 106919079
[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 106919216
[4-(3,4-dimethylpiperazin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919400
[4-(4-ethylazepan-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919435
(4-ethylsulfonyl-2-methylphenyl)methanamine
CID 112594406
4-(4-amino-3-fluorophenyl)sulfonylpiperazine-2,6-dione
CID 82843665
[4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919652
[4-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-methylphenyl]methanamine
CID 106919345
4-(aminomethyl)-N-(dicyclopropylmethyl)-3-methylbenzenesulfonamide
CID 106919258
4-[(6-oxo-1H-pyridin-3-yl)sulfonyl]piperazine-2,6-dione
CID 66063399
4-(aminomethyl)-N-ethyl-N,3-dimethylbenzenesulfonamide
CID 106919113
5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid
CID 66085075

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione?
The IUPAC name of 4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione (CID 106919481) is 4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione is Cc1cc(S(=O)(=O)N2CC(=O)NC(=O)C2)ccc1CN.
What is the InChIKey of 4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione?
The InChIKey is MNHJKUGLGIACQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-8-4-10(3-2-9(8)5-13)20(18,19)15-6-11(16)14-12(17)7-15/h2-4H,5-7,13H2,1H3,(H,14,16,17).
What are the key properties of 4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione?
4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione has a molecular weight of 297.34 g/mol, XLogP of -0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-3-methylphenyl]sulfonylpiperazine-2,6-dione is sourced from PubChem (CID 106919481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).