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

C25H25ClN2O6S — CID 30173015

IUPACethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25ClN2O6S/c1-4-34-25(30)20-7-5-6-8-22(20)27-24(29)16-28(18-11-14-23(33-3)21(26)15-18)35(31,32)19-12-9-17(2)10-13-19/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyJFWYUWUSWBBHGJ-UHFFFAOYSA-N
MW517.00 g/mol
LogP4.67
Rot. Bonds9

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

ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 30173015) has the molecular formula C25H25ClN2O6S and a molecular weight of 517.00 g/mol. Its IUPAC name is ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID30173015
Molecular FormulaC25H25ClN2O6S
Molecular Weight517.00 g/mol
Exact Mass516.11
IUPAC Nameethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H25ClN2O6S/c1-4-34-25(30)20-7-5-6-8-22(20)27-24(29)16-28(18-11-14-23(33-3)21(26)15-18)35(31,32)19-12-9-17(2)10-13-19/h5-15H,4,16H2,1-3H3,(H,27,29)
InChIKeyJFWYUWUSWBBHGJ-UHFFFAOYSA-N
XLogP4.67
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate
CID 43891772
ethyl 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
CID 1314434
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1076718
ethyl 2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]benzoate
CID 1372928
methyl 2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30172009
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 3885413
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126029640
N-(3-chloro-4-methoxyphenyl)-2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1339298
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-phenylphenyl)acetamide
CID 126123999
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 998269
ethyl 5-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-2-chlorobenzoate
CID 46764538
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 126121226

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 30173015) is ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is JFWYUWUSWBBHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S/c1-4-34-25(30)20-7-5-6-8-22(20)27-24(29)16-28(18-11-14-23(33-3)21(26)15-18)35(31,32)19-12-9-17(2)10-13-19/h5-15H,4,16H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 517.00 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 30173015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).