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

C26H27ClN2O5S — CID 92647242

IUPACethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C26H27ClN2O5S/c1-5-34-26(31)20-11-14-23(22(27)15-20)28-25(30)16-29(24-8-6-7-18(3)19(24)4)35(32,33)21-12-9-17(2)10-13-21/h6-15H,5,16H2,1-4H3,(H,28,30)
InChIKeyMIVAUZGSJHDFPI-UHFFFAOYSA-N
MW515.03 g/mol
LogP5.28
Rot. Bonds8

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

ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (PubChem CID 92647242) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
PubChem CID92647242
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Nameethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C26H27ClN2O5S/c1-5-34-26(31)20-11-14-23(22(27)15-20)28-25(30)16-29(24-8-6-7-18(3)19(24)4)35(32,33)21-12-9-17(2)10-13-21/h6-15H,5,16H2,1-4H3,(H,28,30)
InChIKeyMIVAUZGSJHDFPI-UHFFFAOYSA-N
XLogP5.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.03
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate
CID 30304036
ethyl 3-chloro-4-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 43902551
N-(2-chlorophenyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1303550
ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
CID 43902062
ethyl 4-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]-3-chlorobenzoate
CID 30305481
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 126118965
3-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-2-methylbenzamide
CID 53280459
N-(2,5-dimethoxyphenyl)-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1293361
N-[5-chloro-2-(2-methoxyphenoxy)phenyl]-2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43897299
N-(4-chloro-2-methylphenyl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1337881
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 30172751
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methoxyphenyl)acetamide
CID 2175027

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate (CID 92647242) is ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
The InChIKey is MIVAUZGSJHDFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-5-34-26(31)20-11-14-23(22(27)15-20)28-25(30)16-29(24-8-6-7-18(3)19(24)4)35(32,33)21-12-9-17(2)10-13-21/h6-15H,5,16H2,1-4H3,(H,28,30).
What are the key properties of ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate?
ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate has a molecular weight of 515.03 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 92647242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).