methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate

C15H18N4O5S2 — CID 50790584

IUPACmethyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc(SC)c(S(C)(=O)=O)c2N)cc1
InChIInChI=1S/C15H18N4O5S2/c1-24-15(21)9-4-6-10(7-5-9)17-11(20)8-19-13(16)12(26(3,22)23)14(18-19)25-2/h4-7H,8,16H2,1-3H3,(H,17,20)
InChIKeyOZUJIGFWQSKBEJ-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.02
Rot. Bonds6

About methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate

methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate (PubChem CID 50790584) has the molecular formula C15H18N4O5S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate
PubChem CID50790584
Molecular FormulaC15H18N4O5S2
Molecular Weight398.47 g/mol
Exact Mass398.07
IUPAC Namemethyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc(SC)c(S(C)(=O)=O)c2N)cc1
InChIInChI=1S/C15H18N4O5S2/c1-24-15(21)9-4-6-10(7-5-9)17-11(20)8-19-13(16)12(26(3,22)23)14(18-19)25-2/h4-7H,8,16H2,1-3H3,(H,17,20)
InChIKeyOZUJIGFWQSKBEJ-UHFFFAOYSA-N
XLogP1.02
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 50790569
2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 50790440
2-[5-amino-3-ethylsulfanyl-4-(4-methylphenyl)sulfonylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 18591622
2-[5-amino-4-(4-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2-chlorophenyl)acetamide
CID 50790506
2-[5-amino-4-(benzenesulfonyl)-3-ethylsulfanylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 50790450
2-[5-amino-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpyrazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 42585316
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
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
methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate
CID 46507773
methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7415942
2-[5-amino-4-(4-fluorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 50790543

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate (CID 50790584) is methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2nc(SC)c(S(C)(=O)=O)c2N)cc1.
What is the InChIKey of methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate?
The InChIKey is OZUJIGFWQSKBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S2/c1-24-15(21)9-4-6-10(7-5-9)17-11(20)8-19-13(16)12(26(3,22)23)14(18-19)25-2/h4-7H,8,16H2,1-3H3,(H,17,20).
What are the key properties of methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate?
methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate has a molecular weight of 398.47 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-amino-3-methylsulfanyl-4-methylsulfonylpyrazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 50790584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).