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

C12H16N4O4S — CID 106594670

IUPAC4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1cccnc1CN
InChIInChI=1S/C12H16N4O4S/c1-12(2)11(18)15-10(17)7-16(12)21(19,20)9-4-3-5-14-8(9)6-13/h3-5H,6-7,13H2,1-2H3,(H,15,17,18)
InChIKeyPFHGUYQBWVBZJG-UHFFFAOYSA-N
MW312.35 g/mol
LogP-1.03
Rot. Bonds3

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

4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 106594670) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID106594670
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1cccnc1CN
InChIInChI=1S/C12H16N4O4S/c1-12(2)11(18)15-10(17)7-16(12)21(19,20)9-4-3-5-14-8(9)6-13/h3-5H,6-7,13H2,1-2H3,(H,15,17,18)
InChIKeyPFHGUYQBWVBZJG-UHFFFAOYSA-N
XLogP-1.03
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]acetamide
CID 720105
2-[benzenesulfonyl(ethyl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 2991744
2-(benzenesulfonamido)-N-(2-pyridin-2-ylethyl)propanamide
CID 4878270
N-{4-[(methylamino)sulfonyl]phenyl}-2-pyridinecarboxamide
CID 701247
2-[(phenylsulfonyl)amino]-N-(2-pyridylmethyl)acetamide
CID 891903
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(pyridin-2-ylmethyl)acetamide
CID 1073019
N-(4-{[4-(4-pyridylmethyl)piperazino]sulfonyl}phenyl)acetamide
CID 1341058
N-[4-(propylsulfamoyl)phenyl]pyridine-2-carboxamide
CID 1630803
N~2~-methyl-N~2~-(phenylsulfonyl)-N~1~-4-pyridinylglycinamide
CID 2219871
N-[4-(acetylsulfamoyl)phenyl]pyridine-2-carboxamide
CID 2568741
1-(phenylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2976301
1-(methylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 2987428

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione (CID 106594670) is 4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1cccnc1CN.
What is the InChIKey of 4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is PFHGUYQBWVBZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-12(2)11(18)15-10(17)7-16(12)21(19,20)9-4-3-5-14-8(9)6-13/h3-5H,6-7,13H2,1-2H3,(H,15,17,18).
What are the key properties of 4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione?
4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 312.35 g/mol, XLogP of -1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 106594670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).