4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one

C14H17N3O4S — CID 15599412

IUPAC4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2c(c1)N(S(C)(=O)=O)CCO2
InChIInChI=1S/C14H17N3O4S/c1-9-7-13(18)15-16-14(9)10-3-4-12-11(8-10)17(5-6-21-12)22(2,19)20/h3-4,8-9H,5-7H2,1-2H3,(H,15,18)
InChIKeyKDQIVZJZGLOZQC-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.71
Rot. Bonds2

About 4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one

4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 15599412) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID15599412
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc2c(c1)N(S(C)(=O)=O)CCO2
InChIInChI=1S/C14H17N3O4S/c1-9-7-13(18)15-16-14(9)10-3-4-12-11(8-10)17(5-6-21-12)22(2,19)20/h3-4,8-9H,5-7H2,1-2H3,(H,15,18)
InChIKeyKDQIVZJZGLOZQC-UHFFFAOYSA-N
XLogP0.71
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one (CID 15599412) is 4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc2c(c1)N(S(C)(=O)=O)CCO2.
What is the InChIKey of 4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is KDQIVZJZGLOZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-9-7-13(18)15-16-14(9)10-3-4-12-11(8-10)17(5-6-21-12)22(2,19)20/h3-4,8-9H,5-7H2,1-2H3,(H,15,18).
What are the key properties of 4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 323.37 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 15599412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).