2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C21H20FN3O4S2 — CID 50799454

IUPAC2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C21H20FN3O4S2/c1-2-14-5-9-17(10-6-14)31(28,29)18-12-24-21(25-20(18)27)30-13-19(26)23-11-15-3-7-16(22)8-4-15/h3-10,12H,2,11,13H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMWCRJDUTCPDHMD-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.71
Rot. Bonds8

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

2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 50799454) has the molecular formula C21H20FN3O4S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID50799454
Molecular FormulaC21H20FN3O4S2
Molecular Weight461.54 g/mol
Exact Mass461.09
IUPAC Name2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C21H20FN3O4S2/c1-2-14-5-9-17(10-6-14)31(28,29)18-12-24-21(25-20(18)27)30-13-19(26)23-11-15-3-7-16(22)8-4-15/h3-10,12H,2,11,13H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMWCRJDUTCPDHMD-UHFFFAOYSA-N
XLogP2.71
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 50799454) is 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(F)cc3)[nH]c2=O)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is MWCRJDUTCPDHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S2/c1-2-14-5-9-17(10-6-14)31(28,29)18-12-24-21(25-20(18)27)30-13-19(26)23-11-15-3-7-16(22)8-4-15/h3-10,12H,2,11,13H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 461.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 50799454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).