1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea

C16H17N5O6S2 — CID 67082865

IUPAC1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2C2=NOCCS2)n1
InChIInChI=1S/C16H17N5O6S2/c1-25-12-9-13(26-2)18-15(17-12)19-16(22)21-29(23,24)11-6-4-3-5-10(11)14-20-27-7-8-28-14/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,21,22)
InChIKeyYKHTYIQAJLEEKN-UHFFFAOYSA-N
MW439.48 g/mol
LogP1.43
Rot. Bonds6

About 1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea

1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea (PubChem CID 67082865) has the molecular formula C16H17N5O6S2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
PubChem CID67082865
Molecular FormulaC16H17N5O6S2
Molecular Weight439.48 g/mol
Exact Mass439.06
IUPAC Name1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2C2=NOCCS2)n1
InChIInChI=1S/C16H17N5O6S2/c1-25-12-9-13(26-2)18-15(17-12)19-16(22)21-29(23,24)11-6-4-3-5-10(11)14-20-27-7-8-28-14/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,21,22)
InChIKeyYKHTYIQAJLEEKN-UHFFFAOYSA-N
XLogP1.43
TPSA141.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 51030996
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-thiophen-2-ylphenyl)sulfonylurea
CID 13366185
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylphenyl)sulfonylurea
CID 154343693
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(methylsulfanylmethyl)phenyl]sulfonylurea
CID 13057427
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-[2-(1,2-oxazol-5-yl)phenyl]sulfonylurea
CID 13489830
1-[2-(2,2-difluoro-1-hydroxyethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 18934189
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)sulfonyl]urea
CID 13455423
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-[(1S,2R)-2-fluoro-1-hydroxypropyl]phenyl]sulfonylurea
CID 101077371
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-7-yl)sulfonyl]urea
CID 18965830

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The IUPAC name of 1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea (CID 67082865) is 1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea.
What is the SMILES notation for 1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The canonical SMILES for 1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea is COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2C2=NOCCS2)n1.
What is the InChIKey of 1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea?
The InChIKey is YKHTYIQAJLEEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O6S2/c1-25-12-9-13(26-2)18-15(17-12)19-16(22)21-29(23,24)11-6-4-3-5-10(11)14-20-27-7-8-28-14/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,21,22).
What are the key properties of 1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea?
1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea has a molecular weight of 439.48 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6-dihydro-1,4,2-oxathiazin-3-yl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea is sourced from PubChem (CID 67082865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).