ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate

C26H28N2O6S2 — CID 2890741

IUPACethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C26H28N2O6S2/c1-4-33-20-12-10-19(11-13-20)28(36(31,32)22-16-14-21(35-3)15-17-22)18-25(29)27-24-9-7-6-8-23(24)26(30)34-5-2/h6-17H,4-5,18H2,1-3H3,(H,27,29)
InChIKeyBMCYAUULTKVNNV-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.82
Rot. Bonds11

About ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate

ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 2890741) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID2890741
Molecular FormulaC26H28N2O6S2
Molecular Weight528.65 g/mol
Exact Mass528.14
IUPAC Nameethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C26H28N2O6S2/c1-4-33-20-12-10-19(11-13-20)28(36(31,32)22-16-14-21(35-3)15-17-22)18-25(29)27-24-9-7-6-8-23(24)26(30)34-5-2/h6-17H,4-5,18H2,1-3H3,(H,27,29)
InChIKeyBMCYAUULTKVNNV-UHFFFAOYSA-N
XLogP4.82
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylsulfanylbenzenesulfonamide
CID 53278646
N-(2-ethoxyphenyl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 1349588
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891751
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 2271131
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-ethylsulfanylphenyl)acetamide
CID 30306819
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methylphenyl)acetamide
CID 1118149
N-[4-[(3-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3555680
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-naphthalen-1-ylacetamide
CID 1252679
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyphenyl)acetamide
CID 53280206
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126413944
N-butan-2-yl-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43891749
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126268481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 2890741) is ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is BMCYAUULTKVNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c1-4-33-20-12-10-19(11-13-20)28(36(31,32)22-16-14-21(35-3)15-17-22)18-25(29)27-24-9-7-6-8-23(24)26(30)34-5-2/h6-17H,4-5,18H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate?
ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 528.65 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 2890741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).