2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide

C20H17ClFN3O4S2 — CID 18592626

IUPAC2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
SMILESCCC(Sc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O4S2/c1-2-16(18(26)24-14-7-5-13(22)6-8-14)30-20-23-11-17(19(27)25-20)31(28,29)15-9-3-12(21)4-10-15/h3-11,16H,2H2,1H3,(H,24,26)(H,23,25,27)
InChIKeyVEUWPWPYUUQLOP-UHFFFAOYSA-N
MW481.96 g/mol
LogP3.90
Rot. Bonds7

About 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide

2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide (PubChem CID 18592626) has the molecular formula C20H17ClFN3O4S2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
PubChem CID18592626
Molecular FormulaC20H17ClFN3O4S2
Molecular Weight481.96 g/mol
Exact Mass481.03
IUPAC Name2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide
SMILESCCC(Sc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O4S2/c1-2-16(18(26)24-14-7-5-13(22)6-8-14)30-20-23-11-17(19(27)25-20)31(28,29)15-9-3-12(21)4-10-15/h3-11,16H,2H2,1H3,(H,24,26)(H,23,25,27)
InChIKeyVEUWPWPYUUQLOP-UHFFFAOYSA-N
XLogP3.90
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-{[6-oxo-5-(phenylsulfonyl)-1,6-dihydropyrimidin-2-yl]thio}acetamide
CID 6619944
2-{[5-(4-Chlorobenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 15988161
2-((5-((4-(tert-butyl)phenyl)sulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)-N-(3-chloro-4-fluorophenyl)acetamide
CID 16010551
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 135452296
N-(2-chlorophenyl)-2-({4-hydroxy-6-[(phenylsulfonyl)amino]-2-pyrimidinyl}sulfanyl)acetamide
CID 135485205
N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135480975
2-[(4-Benzenesulfonamido-6-hydroxypyrimidin-2-YL)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 135455080
2-{[5-(3-Chloro-4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}-N-(3-methylphenyl)acetamide
CID 22575505
2-{[5-(3-Chloro-4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 22575507
2-{[5-(3-Chloro-4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}-N-(3-fluorophenyl)acetamide
CID 22575508
2-{[5-(3-Chloro-4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}-N-(4-fluorophenyl)acetamide
CID 22575509
2-{[5-(3-Chloro-4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 22575511

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide (CID 18592626) is 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide is CCC(Sc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
The InChIKey is VEUWPWPYUUQLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4S2/c1-2-16(18(26)24-14-7-5-13(22)6-8-14)30-20-23-11-17(19(27)25-20)31(28,29)15-9-3-12(21)4-10-15/h3-11,16H,2H2,1H3,(H,24,26)(H,23,25,27).
What are the key properties of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide?
2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide has a molecular weight of 481.96 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 18592626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).