ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

C26H27ClN2O6S — CID 43902551

IUPACethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C26H27ClN2O6S/c1-5-35-26(31)19-9-12-22(21(27)15-19)28-25(30)16-29(23-14-18(3)8-13-24(23)34-4)36(32,33)20-10-6-17(2)7-11-20/h6-15H,5,16H2,1-4H3,(H,28,30)
InChIKeyFDZLXBALGUFJOL-UHFFFAOYSA-N
MW531.03 g/mol
LogP4.98
Rot. Bonds9

About ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate

ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 43902551) has the molecular formula C26H27ClN2O6S and a molecular weight of 531.03 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID43902551
Molecular FormulaC26H27ClN2O6S
Molecular Weight531.03 g/mol
Exact Mass530.13
IUPAC Nameethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C26H27ClN2O6S/c1-5-35-26(31)19-9-12-22(21(27)15-19)28-25(30)16-29(23-14-18(3)8-13-24(23)34-4)36(32,33)20-10-6-17(2)7-11-20/h6-15H,5,16H2,1-4H3,(H,28,30)
InChIKeyFDZLXBALGUFJOL-UHFFFAOYSA-N
XLogP4.98
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
CID 43902062
ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 92647242
N-(2,4-dimethylphenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30172229
N-(5-chloro-2-methoxyphenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344513
ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate
CID 30304036
N-(2-chloro-4-methylphenyl)-2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)acetamide
CID 52891332
N-(3,4-dichlorophenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 21371919
N-(2-fluorophenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2280003
N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894783
N-(2-methoxy-5-methylphenyl)-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1333379
N-(3-chlorophenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30172245
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2232287

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 43902551) is ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is FDZLXBALGUFJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O6S/c1-5-35-26(31)19-9-12-22(21(27)15-19)28-25(30)16-29(23-14-18(3)8-13-24(23)34-4)36(32,33)20-10-6-17(2)7-11-20/h6-15H,5,16H2,1-4H3,(H,28,30).
What are the key properties of ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 531.03 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 43902551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).