ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate

C21H22N4O5S2 — CID 50790380

IUPACethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc(SC)c(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C21H22N4O5S2/c1-3-30-21(27)15-11-7-8-12-16(15)23-17(26)13-25-19(22)18(20(24-25)31-2)32(28,29)14-9-5-4-6-10-14/h4-12H,3,13,22H2,1-2H3,(H,23,26)
InChIKeyLKQNPBBOXVBCGM-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.84
Rot. Bonds8

About ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 50790380) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate
PubChem CID50790380
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Nameethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc(SC)c(S(=O)(=O)c2ccccc2)c1N
InChIInChI=1S/C21H22N4O5S2/c1-3-30-21(27)15-11-7-8-12-16(15)23-17(26)13-25-19(22)18(20(24-25)31-2)32(28,29)14-9-5-4-6-10-14/h4-12H,3,13,22H2,1-2H3,(H,23,26)
InChIKeyLKQNPBBOXVBCGM-UHFFFAOYSA-N
XLogP2.84
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate with MolForge

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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-methylphenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 50790440
2-[5-amino-4-(4-chlorophenyl)sulfonyl-3-methylsulfanylpyrazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 50790606
2-[5-amino-3-ethylsulfanyl-4-(4-methylphenyl)sulfonylpyrazol-1-yl]-N-(4-methylphenyl)acetamide
CID 18591622
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzoate
CID 94942232
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748491
ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 90542475
ethyl 2-[[2-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748156
ethyl 2-[[2-(methanesulfonamido)acetyl]amino]benzoate
CID 113001765
methyl 2-[[2-(3-aminopyrazol-1-yl)acetyl]amino]benzoate
CID 62100724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate (CID 50790380) is ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nc(SC)c(S(=O)(=O)c2ccccc2)c1N.
What is the InChIKey of ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate?
The InChIKey is LKQNPBBOXVBCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-3-30-21(27)15-11-7-8-12-16(15)23-17(26)13-25-19(22)18(20(24-25)31-2)32(28,29)14-9-5-4-6-10-14/h4-12H,3,13,22H2,1-2H3,(H,23,26).
What are the key properties of ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 474.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-amino-4-(benzenesulfonyl)-3-methylsulfanylpyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 50790380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).