5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one

C15H20N2O3S — CID 70436476

IUPAC5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one
SMILESC/C(=C\c1ccc(S(C)(=O)=O)cc1)C1NNC(=O)CC1C
InChIInChI=1S/C15H20N2O3S/c1-10(15-11(2)9-14(18)16-17-15)8-12-4-6-13(7-5-12)21(3,19)20/h4-8,11,15,17H,9H2,1-3H3,(H,16,18)/b10-8+
InChIKeyIUPXOMCLVBQXEA-CSKARUKUSA-N
MW308.40 g/mol
LogP1.52
Rot. Bonds3

About 5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one

5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one (PubChem CID 70436476) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one.

Molecular Properties

Compound Name5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one
PubChem CID70436476
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one
SMILESC/C(=C\c1ccc(S(C)(=O)=O)cc1)C1NNC(=O)CC1C
InChIInChI=1S/C15H20N2O3S/c1-10(15-11(2)9-14(18)16-17-15)8-12-4-6-13(7-5-12)21(3,19)20/h4-8,11,15,17H,9H2,1-3H3,(H,16,18)/b10-8+
InChIKeyIUPXOMCLVBQXEA-CSKARUKUSA-N
XLogP1.52
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one?
The IUPAC name of 5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one (CID 70436476) is 5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one.
What is the SMILES notation for 5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one?
The canonical SMILES for 5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one is C/C(=C\c1ccc(S(C)(=O)=O)cc1)C1NNC(=O)CC1C.
What is the InChIKey of 5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one?
The InChIKey is IUPXOMCLVBQXEA-CSKARUKUSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(15-11(2)9-14(18)16-17-15)8-12-4-6-13(7-5-12)21(3,19)20/h4-8,11,15,17H,9H2,1-3H3,(H,16,18)/b10-8+.
What are the key properties of 5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one?
5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one has a molecular weight of 308.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(E)-1-(4-methylsulfonylphenyl)prop-1-en-2-yl]diazinan-3-one is sourced from PubChem (CID 70436476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).