2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide

C15H17N5O6S2 — CID 124537987

IUPAC2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide
SMILESCC(=O)N[C@H]1C(=O)N=C(SCC(=O)Nc2cc(S(N)(=O)=O)ccc2C)NC1=O
InChIInChI=1S/C15H17N5O6S2/c1-7-3-4-9(28(16,25)26)5-10(7)18-11(22)6-27-15-19-13(23)12(14(24)20-15)17-8(2)21/h3-5,12H,6H2,1-2H3,(H,17,21)(H,18,22)(H2,16,25,26)(H,19,20,23,24)
InChIKeyKKDWVXJFYABLOG-UHFFFAOYSA-N
MW427.46 g/mol
LogP-1.17
Rot. Bonds5

About 2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide

2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide (PubChem CID 124537987) has the molecular formula C15H17N5O6S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide
PubChem CID124537987
Molecular FormulaC15H17N5O6S2
Molecular Weight427.46 g/mol
Exact Mass427.06
IUPAC Name2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide
SMILESCC(=O)N[C@H]1C(=O)N=C(SCC(=O)Nc2cc(S(N)(=O)=O)ccc2C)NC1=O
InChIInChI=1S/C15H17N5O6S2/c1-7-3-4-9(28(16,25)26)5-10(7)18-11(22)6-27-15-19-13(23)12(14(24)20-15)17-8(2)21/h3-5,12H,6H2,1-2H3,(H,17,21)(H,18,22)(H2,16,25,26)(H,19,20,23,24)
InChIKeyKKDWVXJFYABLOG-UHFFFAOYSA-N
XLogP-1.17
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-5-sulfamoylphenyl)-2-quinoxalin-2-ylsulfanylacetamide
CID 166565316
N-(2-methyl-5-sulfamoylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4131213
2-(cyclopropylmethylamino)-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 60866226
2-cyano-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 168521039
ethyl N-(2-methyl-5-sulfamoylphenyl)carbamate
CID 61063184
3,3,3-trifluoro-N-(2-methyl-5-sulfamoylphenyl)propanamide
CID 61130873
2-(1-aminocyclopentyl)-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 64685240
5-bromo-N-(2-methyl-5-sulfamoylphenyl)pentanamide
CID 107908940
N-(2-methyl-5-sulfamoylphenyl)-3-pyrazol-1-ylpropanamide
CID 61130308
2-(2,5-dimethylphenyl)sulfanyl-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 9141313
2-[(4,6-dioxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2952796
N-(2-methyl-5-sulfamoylphenyl)-3-(triazol-1-yl)propanamide
CID 61130686

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide (CID 124537987) is 2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide is CC(=O)N[C@H]1C(=O)N=C(SCC(=O)Nc2cc(S(N)(=O)=O)ccc2C)NC1=O.
What is the InChIKey of 2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide?
The InChIKey is KKDWVXJFYABLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O6S2/c1-7-3-4-9(28(16,25)26)5-10(7)18-11(22)6-27-15-19-13(23)12(14(24)20-15)17-8(2)21/h3-5,12H,6H2,1-2H3,(H,17,21)(H,18,22)(H2,16,25,26)(H,19,20,23,24).
What are the key properties of 2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide?
2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide has a molecular weight of 427.46 g/mol, XLogP of -1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-acetamido-4,6-dioxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methyl-5-sulfamoylphenyl)acetamide is sourced from PubChem (CID 124537987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).