5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione

C15H20N2O4S — CID 167982072

IUPAC5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCc1cc(CN2C(=O)NC(C)C(C)C2=O)ccc1S(C)(=O)=O
InChIInChI=1S/C15H20N2O4S/c1-9-7-12(5-6-13(9)22(4,20)21)8-17-14(18)10(2)11(3)16-15(17)19/h5-7,10-11H,8H2,1-4H3,(H,16,19)
InChIKeyNSKCZWBOSXFYNJ-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.47
Rot. Bonds3

About 5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione

5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 167982072) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione
PubChem CID167982072
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCc1cc(CN2C(=O)NC(C)C(C)C2=O)ccc1S(C)(=O)=O
InChIInChI=1S/C15H20N2O4S/c1-9-7-12(5-6-13(9)22(4,20)21)8-17-14(18)10(2)11(3)16-15(17)19/h5-7,10-11H,8H2,1-4H3,(H,16,19)
InChIKeyNSKCZWBOSXFYNJ-UHFFFAOYSA-N
XLogP1.47
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione (CID 167982072) is 5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione is Cc1cc(CN2C(=O)NC(C)C(C)C2=O)ccc1S(C)(=O)=O.
What is the InChIKey of 5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is NSKCZWBOSXFYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-9-7-12(5-6-13(9)22(4,20)21)8-17-14(18)10(2)11(3)16-15(17)19/h5-7,10-11H,8H2,1-4H3,(H,16,19).
What are the key properties of 5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione?
5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 324.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[(3-methyl-4-methylsulfonylphenyl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167982072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).