N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide

C13H15FN4O6S2 — CID 139722248

IUPACN-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide
SMILESCOc1cc(OC)nc(NC(=O)C(O)(CF)NS(=O)(=O)c2cccs2)n1
InChIInChI=1S/C13H15FN4O6S2/c1-23-8-6-9(24-2)16-12(15-8)17-11(19)13(20,7-14)18-26(21,22)10-4-3-5-25-10/h3-6,18,20H,7H2,1-2H3,(H,15,16,17,19)
InChIKeyRKLWXXUJFZFPIZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP0.13
Rot. Bonds8

About N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide

N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide (PubChem CID 139722248) has the molecular formula C13H15FN4O6S2 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide
PubChem CID139722248
Molecular FormulaC13H15FN4O6S2
Molecular Weight406.42 g/mol
Exact Mass406.04
IUPAC NameN-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide
SMILESCOc1cc(OC)nc(NC(=O)C(O)(CF)NS(=O)(=O)c2cccs2)n1
InChIInChI=1S/C13H15FN4O6S2/c1-23-8-6-9(24-2)16-12(15-8)17-11(19)13(20,7-14)18-26(21,22)10-4-3-5-25-10/h3-6,18,20H,7H2,1-2H3,(H,15,16,17,19)
InChIKeyRKLWXXUJFZFPIZ-UHFFFAOYSA-N
XLogP0.13
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3,3,3-trifluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanoate
CID 3619840
N-(4,6-dimethoxypyrimidin-2-yl)-2-hydroxy-2-methylpropanamide
CID 107626294
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-thiophen-2-ylphenyl)sulfonylurea
CID 13366185
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(2-fluoro-1-hydroxyethyl)phenyl]sulfonylurea
CID 18934187
1-(4,6-dimethoxypyrimidin-2-yl)-3-[3-(2-fluoroethoxymethyl)thiophen-2-yl]sulfonylurea
CID 14014026
N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide
CID 117058957
1-(4,6-dimethoxypyrimidin-2-yl)-3-[[3-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]urea
CID 22118239
N-[2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 3641925
methyl (2R)-2-methyl-2-(thiophen-2-ylsulfonylamino)pentanoate
CID 93045702
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-thiophen-2-ylacetic acid
CID 115354802
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-ethylsulfonylphenyl)sulfonylurea
CID 154343693

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide?
The IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide (CID 139722248) is N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide.
What is the SMILES notation for N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide?
The canonical SMILES for N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide is COc1cc(OC)nc(NC(=O)C(O)(CF)NS(=O)(=O)c2cccs2)n1.
What is the InChIKey of N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide?
The InChIKey is RKLWXXUJFZFPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O6S2/c1-23-8-6-9(24-2)16-12(15-8)17-11(19)13(20,7-14)18-26(21,22)10-4-3-5-25-10/h3-6,18,20H,7H2,1-2H3,(H,15,16,17,19).
What are the key properties of N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide?
N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide has a molecular weight of 406.42 g/mol, XLogP of 0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethoxypyrimidin-2-yl)-3-fluoro-2-hydroxy-2-(thiophen-2-ylsulfonylamino)propanamide is sourced from PubChem (CID 139722248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).