N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide

C12H21N3O5S — CID 115948315

IUPACN-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide
SMILESCC(C)C1C(=O)NC(=O)N(CC(C)(C)NS(C)(=O)=O)C1=O
InChIInChI=1S/C12H21N3O5S/c1-7(2)8-9(16)13-11(18)15(10(8)17)6-12(3,4)14-21(5,19)20/h7-8,14H,6H2,1-5H3,(H,13,16,18)
InChIKeyUURDBOFKPKBRKC-UHFFFAOYSA-N
MW319.38 g/mol
LogP-0.34
Rot. Bonds5

About N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide

N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide (PubChem CID 115948315) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide
PubChem CID115948315
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC NameN-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide
SMILESCC(C)C1C(=O)NC(=O)N(CC(C)(C)NS(C)(=O)=O)C1=O
InChIInChI=1S/C12H21N3O5S/c1-7(2)8-9(16)13-11(18)15(10(8)17)6-12(3,4)14-21(5,19)20/h7-8,14H,6H2,1-5H3,(H,13,16,18)
InChIKeyUURDBOFKPKBRKC-UHFFFAOYSA-N
XLogP-0.34
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide (CID 115948315) is N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide is CC(C)C1C(=O)NC(=O)N(CC(C)(C)NS(C)(=O)=O)C1=O.
What is the InChIKey of N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide?
The InChIKey is UURDBOFKPKBRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-7(2)8-9(16)13-11(18)15(10(8)17)6-12(3,4)14-21(5,19)20/h7-8,14H,6H2,1-5H3,(H,13,16,18).
What are the key properties of N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide?
N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide has a molecular weight of 319.38 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(2,4,6-trioxo-5-propan-2-yl-1,3-diazinan-1-yl)propan-2-yl]methanesulfonamide is sourced from PubChem (CID 115948315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).