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

C23H24FN3O4S2 — CID 27622094

IUPAC2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C23H24FN3O4S2/c1-2-3-4-16-7-11-19(12-8-16)33(30,31)20-14-26-23(27-22(20)29)32-15-21(28)25-13-17-5-9-18(24)10-6-17/h5-12,14H,2-4,13,15H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyLZENRMRMAHUGAA-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.49
Rot. Bonds10

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

2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 27622094) has the molecular formula C23H24FN3O4S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID27622094
Molecular FormulaC23H24FN3O4S2
Molecular Weight489.59 g/mol
Exact Mass489.12
IUPAC Name2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C23H24FN3O4S2/c1-2-3-4-16-7-11-19(12-8-16)33(30,31)20-14-26-23(27-22(20)29)32-15-21(28)25-13-17-5-9-18(24)10-6-17/h5-12,14H,2-4,13,15H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyLZENRMRMAHUGAA-UHFFFAOYSA-N
XLogP3.49
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 27622094) is 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(F)cc3)[nH]c2=O)cc1.
What is the InChIKey of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is LZENRMRMAHUGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S2/c1-2-3-4-16-7-11-19(12-8-16)33(30,31)20-14-26-23(27-22(20)29)32-15-21(28)25-13-17-5-9-18(24)10-6-17/h5-12,14H,2-4,13,15H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 489.59 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 27622094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).