methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate

C26H28N2O6S — CID 1318300

IUPACmethyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
SMILESCCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N2O6S/c1-5-34-22-12-10-21(11-13-22)28(35(31,32)23-14-6-18(2)7-15-23)17-25(29)27-24-16-20(26(30)33-4)9-8-19(24)3/h6-16H,5,17H2,1-4H3,(H,27,29)
InChIKeyWOAXKCIPIFKLJD-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.32
Rot. Bonds9

About methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate

methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate (PubChem CID 1318300) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
PubChem CID1318300
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Namemethyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
SMILESCCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N2O6S/c1-5-34-22-12-10-21(11-13-22)28(35(31,32)23-14-6-18(2)7-15-23)17-25(29)27-24-16-20(26(30)33-4)9-8-19(24)3/h6-16H,5,17H2,1-4H3,(H,27,29)
InChIKeyWOAXKCIPIFKLJD-UHFFFAOYSA-N
XLogP4.32
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 1312734
methyl 3-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 2227268
methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 126414847
N-(2,5-dimethylphenyl)-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 53280294
N-(2,4-dimethylphenyl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 1372368
ethyl 3-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30272860
N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43880322
methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 28589910
N-(2,4-dimethylphenyl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 4041099
4-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzamide
CID 51344975
N-(4-acetamidophenyl)-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1302894
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-naphthalen-1-ylacetamide
CID 1252679

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate (CID 1318300) is methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate is CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate?
The InChIKey is WOAXKCIPIFKLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-5-34-22-12-10-21(11-13-22)28(35(31,32)23-14-6-18(2)7-15-23)17-25(29)27-24-16-20(26(30)33-4)9-8-19(24)3/h6-16H,5,17H2,1-4H3,(H,27,29).
What are the key properties of methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate has a molecular weight of 496.59 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 1318300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).