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

C20H20ClFN4O4S2 — CID 50790543

IUPAC2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)Cn1nc(SC)c(S(=O)(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C20H20ClFN4O4S2/c1-11-8-15(16(30-2)9-14(11)21)24-17(27)10-26-19(23)18(20(25-26)31-3)32(28,29)13-6-4-12(22)5-7-13/h4-9H,10,23H2,1-3H3,(H,24,27)
InChIKeyNLZKLMABESPETE-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.77
Rot. Bonds7

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

2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide (PubChem CID 50790543) has the molecular formula C20H20ClFN4O4S2 and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
PubChem CID50790543
Molecular FormulaC20H20ClFN4O4S2
Molecular Weight498.99 g/mol
Exact Mass498.06
IUPAC Name2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)Cn1nc(SC)c(S(=O)(=O)c2ccc(F)cc2)c1N
InChIInChI=1S/C20H20ClFN4O4S2/c1-11-8-15(16(30-2)9-14(11)21)24-17(27)10-26-19(23)18(20(25-26)31-3)32(28,29)13-6-4-12(22)5-7-13/h4-9H,10,23H2,1-3H3,(H,24,27)
InChIKeyNLZKLMABESPETE-UHFFFAOYSA-N
XLogP3.77
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-chlorophenyl)acetamide
CID 50790506
2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-ethylphenyl)acetamide
CID 42585199
2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-bromophenyl)acetamide
CID 50790583
2-[5-amino-4-(4-chlorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50790606
ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate
CID 50790380
2-[5-amino-3-ethylsulfanyl-4-(4-methoxyphenyl)sulfonylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 18592165
2-[5-amino-4-(4-chlorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50790597
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 4781884
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020139
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 46659170
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfonylacetamide
CID 4235216
2-(3-aminopyrazol-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 62102210

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide (CID 50790543) is 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide is COc1cc(Cl)c(C)cc1NC(=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-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
The InChIKey is NLZKLMABESPETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O4S2/c1-11-8-15(16(30-2)9-14(11)21)24-17(27)10-26-19(23)18(20(25-26)31-3)32(28,29)13-6-4-12(22)5-7-13/h4-9H,10,23H2,1-3H3,(H,24,27).
What are the key properties of 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide?
2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide has a molecular weight of 498.99 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 50790543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).