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

C20H21FN4O3S2 — CID 42585199

IUPAC2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)Cn1nc(SC)c(S(=O)(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C20H21FN4O3S2/c1-3-13-6-4-5-7-16(13)23-17(26)12-25-19(22)18(20(24-25)29-2)30(27,28)15-10-8-14(21)9-11-15/h4-11H,3,12,22H2,1-2H3,(H,23,26)
InChIKeyYXMZJQQLFRAQDD-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.36
Rot. Bonds7

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

2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 42585199) has the molecular formula C20H21FN4O3S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID42585199
Molecular FormulaC20H21FN4O3S2
Molecular Weight448.55 g/mol
Exact Mass448.10
IUPAC Name2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)Cn1nc(SC)c(S(=O)(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C20H21FN4O3S2/c1-3-13-6-4-5-7-16(13)23-17(26)12-25-19(22)18(20(24-25)29-2)30(27,28)15-10-8-14(21)9-11-15/h4-11H,3,12,22H2,1-2H3,(H,23,26)
InChIKeyYXMZJQQLFRAQDD-UHFFFAOYSA-N
XLogP3.36
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.36
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-bromophenyl)acetamide
CID 50790583
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
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-3-methylsulfanyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrazol-1-yl]-N-(2-ethylphenyl)acetamide
CID 50760881
2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 50790450
2-[5-amino-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide
CID 50742983
2-[5-amino-3-ethylsulfanyl-4-(4-methylphenyl)sulfonylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 18591622
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-ethylphenyl)acetamide?
The IUPAC name of 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide (CID 42585199) is 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)Cn1nc(SC)c(S(=O)(=O)c2ccc(F)cc2)c1N.
What is the InChIKey of 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is YXMZJQQLFRAQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S2/c1-3-13-6-4-5-7-16(13)23-17(26)12-25-19(22)18(20(24-25)29-2)30(27,28)15-10-8-14(21)9-11-15/h4-11H,3,12,22H2,1-2H3,(H,23,26).
What are the key properties of 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide?
2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.36, 7 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-ethylphenyl)acetamide is sourced from PubChem (CID 42585199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).