4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C11H11NO4S — CID 22750388

IUPAC4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESO=C(Nc1ccccc1)C1=COCCS1(=O)=O
InChIInChI=1S/C11H11NO4S/c13-11(12-9-4-2-1-3-5-9)10-8-16-6-7-17(10,14)15/h1-5,8H,6-7H2,(H,12,13)
InChIKeyRIGABGWGEKUBHP-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.91
Rot. Bonds2

About 4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22750388) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound Name4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22750388
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESO=C(Nc1ccccc1)C1=COCCS1(=O)=O
InChIInChI=1S/C11H11NO4S/c13-11(12-9-4-2-1-3-5-9)10-8-16-6-7-17(10,14)15/h1-5,8H,6-7H2,(H,12,13)
InChIKeyRIGABGWGEKUBHP-UHFFFAOYSA-N
XLogP0.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(bromomethyl)-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 11725146
4-oxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 154853343
1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide
CID 1271299
6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide;6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 68943193
N-(3-bromophenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 39353428
N-phenyl-2H-pyran-3-carboxamide
CID 21499737
molecular hydrogen;N-phenylbenzamide
CID 145238042
phenylcarbamothioic S-acid;hydrofluoride
CID 175225521
2-cyclopropyl-N-phenylbenzamide
CID 71426247
1,1-dichloro-N-phenyl-1,2-thiazole-5-carboxamide
CID 139626196
2-hydroxy-N-phenylbenzamide
CID 157209959
2-hydrazinyl-N-phenylbenzamide
CID 12569370

Frequently Asked Questions

What is the IUPAC name of 4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of 4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22750388) is 4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for 4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for 4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is O=C(Nc1ccccc1)C1=COCCS1(=O)=O.
What is the InChIKey of 4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is RIGABGWGEKUBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c13-11(12-9-4-2-1-3-5-9)10-8-16-6-7-17(10,14)15/h1-5,8H,6-7H2,(H,12,13).
What are the key properties of 4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 253.28 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22750388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).