2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one

C36H30N2O14S2 — CID 161043410

IUPAC2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
SMILESCS(=O)(=O)c1cc(CO)ccc1-c1nc2cc3c(cc2c(=O)o1)OCCO3.CS(=O)(=O)c1ccc(CO)cc1-c1nc2cc3c(cc2c(=O)o1)OCCO3
InChIInChI=1S/2C18H15NO7S/c1-27(22,23)16-3-2-10(9-20)6-12(16)17-19-13-8-15-14(24-4-5-25-15)7-11(13)18(21)26-17;1-27(22,23)16-6-10(9-20)2-3-11(16)17-19-13-8-15-14(24-4-5-25-15)7-12(13)18(21)26-17/h2*2-3,6-8,20H,4-5,9H2,1H3
InChIKeyUBEGKULQPDMGQA-UHFFFAOYSA-N
MW778.77 g/mol
LogP3.04
Rot. Bonds6

About 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one

2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one (PubChem CID 161043410) has the molecular formula C36H30N2O14S2 and a molecular weight of 778.77 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
PubChem CID161043410
Molecular FormulaC36H30N2O14S2
Molecular Weight778.77 g/mol
Exact Mass778.11
IUPAC Name2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
SMILESCS(=O)(=O)c1cc(CO)ccc1-c1nc2cc3c(cc2c(=O)o1)OCCO3.CS(=O)(=O)c1ccc(CO)cc1-c1nc2cc3c(cc2c(=O)o1)OCCO3
InChIInChI=1S/2C18H15NO7S/c1-27(22,23)16-3-2-10(9-20)6-12(16)17-19-13-8-15-14(24-4-5-25-15)7-11(13)18(21)26-17;1-27(22,23)16-6-10(9-20)2-3-11(16)17-19-13-8-15-14(24-4-5-25-15)7-12(13)18(21)26-17/h2*2-3,6-8,20H,4-5,9H2,1H3
InChIKeyUBEGKULQPDMGQA-UHFFFAOYSA-N
XLogP3.04
TPSA231.86 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.77
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one with MolForge

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Related Compounds

6-ethoxy-7-methoxy-2-[2-(methylsulfanyl)phenyl]-4H-3,1-benzoxazin-4-one
CID 25400580
2-(2-Methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
CID 25400536
6-Ethoxy-7-methoxy-2-(2-methylsulfonylphenyl)-3,1-benzoxazin-4-one
CID 25400586
2-(2-methylsulfonylphenyl)-8,9-dihydro-7H-[1,4]dioxepino[2,3-g][3,1]benzoxazin-4-one
CID 25908418
6,7-Diethoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one
CID 8024348
6-Ethoxy-7-methoxy-2-(2-methylsulfinylphenyl)-3,1-benzoxazin-4-one
CID 155017453
2-(4-Ethenyl-2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
CID 156207648
2-[4-(Hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
CID 156207651
2-[5-(Hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
CID 156207652
2-(5-Ethenyl-2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
CID 156207657
3-Methylsulfonyl-4-(4-oxo-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-2-yl)benzaldehyde
CID 156207707
4-Methylsulfonyl-3-(4-oxo-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-2-yl)benzaldehyde
CID 156207744

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The IUPAC name of 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one (CID 161043410) is 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one is CS(=O)(=O)c1cc(CO)ccc1-c1nc2cc3c(cc2c(=O)o1)OCCO3.CS(=O)(=O)c1ccc(CO)cc1-c1nc2cc3c(cc2c(=O)o1)OCCO3.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
The InChIKey is UBEGKULQPDMGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15NO7S/c1-27(22,23)16-3-2-10(9-20)6-12(16)17-19-13-8-15-14(24-4-5-25-15)7-11(13)18(21)26-17;1-27(22,23)16-6-10(9-20)2-3-11(16)17-19-13-8-15-14(24-4-5-25-15)7-12(13)18(21)26-17/h2*2-3,6-8,20H,4-5,9H2,1H3.
What are the key properties of 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one?
2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one has a molecular weight of 778.77 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-[5-(hydroxymethyl)-2-methylsulfonylphenyl]-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one is sourced from PubChem (CID 161043410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).