2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C19H15ClFN3O4S2 — CID 22575509

IUPAC2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)cc1Cl
InChIInChI=1S/C19H15ClFN3O4S2/c1-11-2-7-14(8-15(11)20)30(27,28)16-9-22-19(24-18(16)26)29-10-17(25)23-13-5-3-12(21)4-6-13/h2-9H,10H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyRAIZDMSYPQUOEF-UHFFFAOYSA-N
MW467.93 g/mol
LogP3.43
Rot. Bonds6

About 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 22575509) has the molecular formula C19H15ClFN3O4S2 and a molecular weight of 467.93 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID22575509
Molecular FormulaC19H15ClFN3O4S2
Molecular Weight467.93 g/mol
Exact Mass467.02
IUPAC Name2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)cc1Cl
InChIInChI=1S/C19H15ClFN3O4S2/c1-11-2-7-14(8-15(11)20)30(27,28)16-9-22-19(24-18(16)26)29-10-17(25)23-13-5-3-12(21)4-6-13/h2-9H,10H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyRAIZDMSYPQUOEF-UHFFFAOYSA-N
XLogP3.43
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 22575509) is 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is RAIZDMSYPQUOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4S2/c1-11-2-7-14(8-15(11)20)30(27,28)16-9-22-19(24-18(16)26)29-10-17(25)23-13-5-3-12(21)4-6-13/h2-9H,10H2,1H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 467.93 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 22575509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).