4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide

C13H13N3O4S2 — CID 135566571

IUPAC4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C13H13N3O4S2/c1-8-6-12(18)16-13(15-8)21-7-11(17)9-2-4-10(5-3-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)
InChIKeyUZGWPPSMIYIVBV-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.70
Rot. Bonds5

About 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide

4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide (PubChem CID 135566571) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
PubChem CID135566571
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Name4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
SMILESCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C13H13N3O4S2/c1-8-6-12(18)16-13(15-8)21-7-11(17)9-2-4-10(5-3-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)
InChIKeyUZGWPPSMIYIVBV-UHFFFAOYSA-N
XLogP0.70
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-{[(4-Tert-Butyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)sulfanyl]acetyl}-2-Chlorobenzenesulfonamide
CID 135566940
4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
CID 136204950
2-Chloro-4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 135566938
3-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 135566939
4-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide
CID 136239416
1-(4-Ethylphenyl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]ethanone
CID 135433170
2-chloro-5-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
CID 136204934
2-chloro-5-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
CID 136204936
2-((4-Hydroxy-6-methylpyrimidin-2-yl)thio)-1-phenylethanone
CID 135412194
2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135415559
4-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
CID 136204942
4-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide
CID 136204949

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide (CID 135566571) is 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide is Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide?
The InChIKey is UZGWPPSMIYIVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c1-8-6-12(18)16-13(15-8)21-7-11(17)9-2-4-10(5-3-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18).
What are the key properties of 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide?
4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide has a molecular weight of 339.40 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzenesulfonamide is sourced from PubChem (CID 135566571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).