2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide

C14H15N3O4S2 — CID 135964006

IUPAC2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H15N3O4S2/c1-9-3-5-11(6-4-9)23(20,21)17-13(19)8-22-14-15-10(2)7-12(18)16-14/h3-7H,8H2,1-2H3,(H,17,19)(H,15,16,18)
InChIKeyDBIMLZYRZVTLKW-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.98
Rot. Bonds5

About 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 135964006) has the molecular formula C14H15N3O4S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide
PubChem CID135964006
Molecular FormulaC14H15N3O4S2
Molecular Weight353.43 g/mol
Exact Mass353.05
IUPAC Name2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H15N3O4S2/c1-9-3-5-11(6-4-9)23(20,21)17-13(19)8-22-14-15-10(2)7-12(18)16-14/h3-7H,8H2,1-2H3,(H,17,19)(H,15,16,18)
InChIKeyDBIMLZYRZVTLKW-UHFFFAOYSA-N
XLogP0.98
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 39758056
N-(2,4-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135399216
N-[4-(acetylsulfamoyl)phenyl]-2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 25037986
N-(2-chlorophenyl)-2-[[4-[(4-methylphenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135460620
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 163326085
N-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-methylphenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135485207
N-(4-methylphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135491368
N-[2-methyl-4-[[3-methyl-4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]methyl]phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795841
2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135418814
N-(3-iodophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 137144407

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide (CID 135964006) is 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is DBIMLZYRZVTLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S2/c1-9-3-5-11(6-4-9)23(20,21)17-13(19)8-22-14-15-10(2)7-12(18)16-14/h3-7H,8H2,1-2H3,(H,17,19)(H,15,16,18).
What are the key properties of 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide?
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 353.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 135964006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).