N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C20H17F2N3O4S2 — CID 2137863

IUPACN-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)[nH]c2=O)c1
InChIInChI=1S/C20H17F2N3O4S2/c1-11-3-4-12(2)16(7-11)31(28,29)17-9-23-20(25-19(17)27)30-10-18(26)24-15-6-5-13(21)8-14(15)22/h3-9H,10H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyMLCWYLCRDWAVHZ-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.23
Rot. Bonds6

About N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2137863) has the molecular formula C20H17F2N3O4S2 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2137863
Molecular FormulaC20H17F2N3O4S2
Molecular Weight465.50 g/mol
Exact Mass465.06
IUPAC NameN-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)[nH]c2=O)c1
InChIInChI=1S/C20H17F2N3O4S2/c1-11-3-4-12(2)16(7-11)31(28,29)17-9-23-20(25-19(17)27)30-10-18(26)24-15-6-5-13(21)8-14(15)22/h3-9H,10H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyMLCWYLCRDWAVHZ-UHFFFAOYSA-N
XLogP3.23
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 2137863) is N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)[nH]c2=O)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is MLCWYLCRDWAVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4S2/c1-11-3-4-12(2)16(7-11)31(28,29)17-9-23-20(25-19(17)27)30-10-18(26)24-15-6-5-13(21)8-14(15)22/h3-9H,10H2,1-2H3,(H,24,26)(H,23,25,27).
What are the key properties of N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 465.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2137863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).