2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one

C22H21N3O5S — CID 83277239

IUPAC2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
SMILESCc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)N3CCOc4ccc(C)cc43)n2)cc1
InChIInChI=1S/C22H21N3O5S/c1-15-3-6-17(7-4-15)31(28,29)20-9-10-21(26)25(23-20)14-22(27)24-11-12-30-19-8-5-16(2)13-18(19)24/h3-10,13H,11-12,14H2,1-2H3
InChIKeyCWPNDCOMVWCCFV-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.12
Rot. Bonds4

About 2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one

2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one (PubChem CID 83277239) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
PubChem CID83277239
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one
SMILESCc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)N3CCOc4ccc(C)cc43)n2)cc1
InChIInChI=1S/C22H21N3O5S/c1-15-3-6-17(7-4-15)31(28,29)20-9-10-21(26)25(23-20)14-22(27)24-11-12-30-19-8-5-16(2)13-18(19)24/h3-10,13H,11-12,14H2,1-2H3
InChIKeyCWPNDCOMVWCCFV-UHFFFAOYSA-N
XLogP2.12
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
The IUPAC name of 2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one (CID 83277239) is 2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one.
What is the SMILES notation for 2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
The canonical SMILES for 2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one is Cc1ccc(S(=O)(=O)c2ccc(=O)n(CC(=O)N3CCOc4ccc(C)cc43)n2)cc1.
What is the InChIKey of 2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
The InChIKey is CWPNDCOMVWCCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-15-3-6-17(7-4-15)31(28,29)20-9-10-21(26)25(23-20)14-22(27)24-11-12-30-19-8-5-16(2)13-18(19)24/h3-10,13H,11-12,14H2,1-2H3.
What are the key properties of 2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one?
2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one has a molecular weight of 439.49 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-6-(4-methylphenyl)sulfonylpyridazin-3-one is sourced from PubChem (CID 83277239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).