methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate

C25H26N2O6S — CID 1312734

IUPACmethyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C25H26N2O6S/c1-17-5-9-20(10-6-17)27(34(30,31)22-13-11-21(32-3)12-14-22)16-24(28)26-23-15-19(25(29)33-4)8-7-18(23)2/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyBOAWVOPONLPCOW-UHFFFAOYSA-N
MW482.56 g/mol
LogP3.93
Rot. Bonds8

About methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate

methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate (PubChem CID 1312734) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
PubChem CID1312734
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Namemethyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C25H26N2O6S/c1-17-5-9-20(10-6-17)27(34(30,31)22-13-11-21(32-3)12-14-22)16-24(28)26-23-15-19(25(29)33-4)8-7-18(23)2/h5-15H,16H2,1-4H3,(H,26,28)
InChIKeyBOAWVOPONLPCOW-UHFFFAOYSA-N
XLogP3.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1318300
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
methyl 4-methyl-3-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 28589910
N-(2,3-dimethylphenyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 23883732
methyl 3-[[2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30266507
methyl 3-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-4-methylbenzoate
CID 21231716
N-(2,5-dichlorophenyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2206870
ethyl 3-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30272860
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2,5-dimethylphenyl)acetamide
CID 53280542
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
CID 999545
N-(5-chloro-2-methylphenyl)-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 3910967

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate (CID 1312734) is methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate?
The InChIKey is BOAWVOPONLPCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-17-5-9-20(10-6-17)27(34(30,31)22-13-11-21(32-3)12-14-22)16-24(28)26-23-15-19(25(29)33-4)8-7-18(23)2/h5-15H,16H2,1-4H3,(H,26,28).
What are the key properties of methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate?
methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate has a molecular weight of 482.56 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 1312734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).