ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate

C25H25BrN2O6S — CID 43891772

IUPACethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C25H25BrN2O6S/c1-4-34-25(30)20-7-5-6-8-22(20)27-24(29)16-28(18-11-9-17(2)10-12-18)35(31,32)19-13-14-23(33-3)21(26)15-19/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyUENXLBDGCHDEBT-UHFFFAOYSA-N
MW561.45 g/mol
LogP4.78
Rot. Bonds9

About ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate

ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate (PubChem CID 43891772) has the molecular formula C25H25BrN2O6S and a molecular weight of 561.45 g/mol. Its IUPAC name is ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate
PubChem CID43891772
Molecular FormulaC25H25BrN2O6S
Molecular Weight561.45 g/mol
Exact Mass560.06
IUPAC Nameethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C25H25BrN2O6S/c1-4-34-25(30)20-7-5-6-8-22(20)27-24(29)16-28(18-11-9-17(2)10-12-18)35(31,32)19-13-14-23(33-3)21(26)15-19/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyUENXLBDGCHDEBT-UHFFFAOYSA-N
XLogP4.78
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30173015
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylbenzamide
CID 126274705
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126118457
ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
CID 1314434
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 1343096
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43896921
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99130645
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 125074207
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279201
ethyl 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]benzoate
CID 1372928
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43881792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate (CID 43891772) is ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate?
The InChIKey is UENXLBDGCHDEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O6S/c1-4-34-25(30)20-7-5-6-8-22(20)27-24(29)16-28(18-11-9-17(2)10-12-18)35(31,32)19-13-14-23(33-3)21(26)15-19/h5-15H,4,16H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate?
ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate has a molecular weight of 561.45 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 43891772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).