2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one

C17H13NO6S — CID 25400536

IUPAC2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
SMILESCS(=O)(=O)c1ccccc1-c1nc2cc3c(cc2c(=O)o1)OCCO3
InChIInChI=1S/C17H13NO6S/c1-25(20,21)15-5-3-2-4-10(15)16-18-12-9-14-13(22-6-7-23-14)8-11(12)17(19)24-16/h2-5,8-9H,6-7H2,1H3
InChIKeyNYGGGQOBPHOCIJ-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.03
Rot. Bonds2

About 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one

2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one (PubChem CID 25400536) has the molecular formula C17H13NO6S and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one.

Molecular Properties

Compound Name2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
PubChem CID25400536
Molecular FormulaC17H13NO6S
Molecular Weight359.36 g/mol
Exact Mass359.05
IUPAC Name2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
SMILESCS(=O)(=O)c1ccccc1-c1nc2cc3c(cc2c(=O)o1)OCCO3
InChIInChI=1S/C17H13NO6S/c1-25(20,21)15-5-3-2-4-10(15)16-18-12-9-14-13(22-6-7-23-14)8-11(12)17(19)24-16/h2-5,8-9H,6-7H2,1H3
InChIKeyNYGGGQOBPHOCIJ-UHFFFAOYSA-N
XLogP2.03
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-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 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The IUPAC name of 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one (CID 25400536) is 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one.
What is the SMILES notation for 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The canonical SMILES for 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one is CS(=O)(=O)c1ccccc1-c1nc2cc3c(cc2c(=O)o1)OCCO3.
What is the InChIKey of 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The InChIKey is NYGGGQOBPHOCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S/c1-25(20,21)15-5-3-2-4-10(15)16-18-12-9-14-13(22-6-7-23-14)8-11(12)17(19)24-16/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one has a molecular weight of 359.36 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one is sourced from PubChem (CID 25400536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).