2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide

C18H16BrFN4O3S2 — CID 50790583

IUPAC2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide
SMILESCSc1nn(CC(=O)Nc2ccccc2Br)c(N)c1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16BrFN4O3S2/c1-28-18-16(29(26,27)12-8-6-11(20)7-9-12)17(21)24(23-18)10-15(25)22-14-5-3-2-4-13(14)19/h2-9H,10,21H2,1H3,(H,22,25)
InChIKeyYLKZIPQQNAFUFE-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.56
Rot. Bonds6

About 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide

2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide (PubChem CID 50790583) has the molecular formula C18H16BrFN4O3S2 and a molecular weight of 499.39 g/mol. Its IUPAC name is 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide
PubChem CID50790583
Molecular FormulaC18H16BrFN4O3S2
Molecular Weight499.39 g/mol
Exact Mass497.98
IUPAC Name2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide
SMILESCSc1nn(CC(=O)Nc2ccccc2Br)c(N)c1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H16BrFN4O3S2/c1-28-18-16(29(26,27)12-8-6-11(20)7-9-12)17(21)24(23-18)10-15(25)22-14-5-3-2-4-13(14)19/h2-9H,10,21H2,1H3,(H,22,25)
InChIKeyYLKZIPQQNAFUFE-UHFFFAOYSA-N
XLogP3.56
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide
CID 42585199
2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-chlorophenyl)acetamide
CID 50790506
2-[5-amino-4-(4-chlorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50790597
N-(3-acetylphenyl)-2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]acetamide
CID 50790553
ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate
CID 50790380
2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 50790543
2-[5-amino-4-(4-chlorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50790606
2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 50790440
2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 50790450
2-[5-amino-3-ethylsulfanyl-4-(4-methylphenyl)sulfonylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 18591622
2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 50790569
2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 50790451

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide?
The IUPAC name of 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide (CID 50790583) is 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide.
What is the SMILES notation for 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide?
The canonical SMILES for 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide is CSc1nn(CC(=O)Nc2ccccc2Br)c(N)c1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide?
The InChIKey is YLKZIPQQNAFUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O3S2/c1-28-18-16(29(26,27)12-8-6-11(20)7-9-12)17(21)24(23-18)10-15(25)22-14-5-3-2-4-13(14)19/h2-9H,10,21H2,1H3,(H,22,25).
What are the key properties of 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide?
2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide has a molecular weight of 499.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 50790583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).