1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one

C13H16BrNO4S — CID 136536705

IUPAC1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one
SMILESCC1CN(C(=O)C(C)S(C)(=O)=O)c2cc(Br)ccc2O1
InChIInChI=1S/C13H16BrNO4S/c1-8-7-15(13(16)9(2)20(3,17)18)11-6-10(14)4-5-12(11)19-8/h4-6,8-9H,7H2,1-3H3
InChIKeyKNMSNRDLNHCFSL-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.00
Rot. Bonds2

About 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one

1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one (PubChem CID 136536705) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one
PubChem CID136536705
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one
SMILESCC1CN(C(=O)C(C)S(C)(=O)=O)c2cc(Br)ccc2O1
InChIInChI=1S/C13H16BrNO4S/c1-8-7-15(13(16)9(2)20(3,17)18)11-6-10(14)4-5-12(11)19-8/h4-6,8-9H,7H2,1-3H3
InChIKeyKNMSNRDLNHCFSL-UHFFFAOYSA-N
XLogP2.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one (CID 136536705) is 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one is CC1CN(C(=O)C(C)S(C)(=O)=O)c2cc(Br)ccc2O1.
What is the InChIKey of 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one?
The InChIKey is KNMSNRDLNHCFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8-7-15(13(16)9(2)20(3,17)18)11-6-10(14)4-5-12(11)19-8/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one?
1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one has a molecular weight of 362.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 136536705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).