ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate

C25H24BrClN2O6S — CID 46764538

IUPACethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)ccc1Cl
InChIInChI=1S/C25H24BrClN2O6S/c1-4-35-25(31)20-13-17(7-11-22(20)27)28-24(30)15-29(18-8-5-16(2)6-9-18)36(32,33)19-10-12-23(34-3)21(26)14-19/h5-14H,4,15H2,1-3H3,(H,28,30)
InChIKeyOYCXOEZKUIXARS-UHFFFAOYSA-N
MW595.90 g/mol
LogP5.43
Rot. Bonds9

About ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate

ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate (PubChem CID 46764538) has the molecular formula C25H24BrClN2O6S and a molecular weight of 595.90 g/mol. Its IUPAC name is ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
PubChem CID46764538
Molecular FormulaC25H24BrClN2O6S
Molecular Weight595.90 g/mol
Exact Mass594.02
IUPAC Nameethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)ccc1Cl
InChIInChI=1S/C25H24BrClN2O6S/c1-4-35-25(31)20-13-17(7-11-22(20)27)28-24(30)15-29(18-8-5-16(2)6-9-18)36(32,33)19-10-12-23(34-3)21(26)14-19/h5-14H,4,15H2,1-3H3,(H,28,30)
InChIKeyOYCXOEZKUIXARS-UHFFFAOYSA-N
XLogP5.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.90
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
CID 46778032
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 99951269
ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate
CID 43891772
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]benzoate
CID 99946691
ethyl 2-chloro-5-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30306211
methyl 2-chloro-5-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371829
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 51344163
methyl 2-chloro-5-[[2-(4-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 126413122
methyl 2-chloro-5-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21372677
ethyl 2-chloro-5-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 92671753

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate (CID 46764538) is ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(Br)c2)ccc1Cl.
What is the InChIKey of ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate?
The InChIKey is OYCXOEZKUIXARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN2O6S/c1-4-35-25(31)20-13-17(7-11-22(20)27)28-24(30)15-29(18-8-5-16(2)6-9-18)36(32,33)19-10-12-23(34-3)21(26)14-19/h5-14H,4,15H2,1-3H3,(H,28,30).
What are the key properties of ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate?
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate has a molecular weight of 595.90 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 46764538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).