ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate

C18H18BrClN2O5S — CID 28635517

IUPACethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H18BrClN2O5S/c1-3-27-18(24)15-9-6-13(10-16(15)20)21-17(23)11-22(28(2,25)26)14-7-4-12(19)5-8-14/h4-10H,3,11H2,1-2H3,(H,21,23)
InChIKeyYIBCBSCCURNNCG-UHFFFAOYSA-N
MW489.78 g/mol
LogP3.68
Rot. Bonds7

About ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate

ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate (PubChem CID 28635517) has the molecular formula C18H18BrClN2O5S and a molecular weight of 489.78 g/mol. Its IUPAC name is ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
PubChem CID28635517
Molecular FormulaC18H18BrClN2O5S
Molecular Weight489.78 g/mol
Exact Mass487.98
IUPAC Nameethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C18H18BrClN2O5S/c1-3-27-18(24)15-9-6-13(10-16(15)20)21-17(23)11-22(28(2,25)26)14-7-4-12(19)5-8-14/h4-10H,3,11H2,1-2H3,(H,21,23)
InChIKeyYIBCBSCCURNNCG-UHFFFAOYSA-N
XLogP3.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 30394625
ethyl 4-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate
CID 46771686
ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
2-(4-bromo-N-methylsulfonylanilino)-N-(3,4-dichlorophenyl)acetamide
CID 1295950
ethyl 2-chloro-4-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 28632452
ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 43908719
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351
ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 46764450
ethyl 2-chloro-5-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 92671753
N-(4-bromo-3-chlorophenyl)-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 21372395
ethyl 4-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]amino]-2-chlorobenzoate
CID 92682708
ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
CID 92674614

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate (CID 28635517) is ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
The InChIKey is YIBCBSCCURNNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O5S/c1-3-27-18(24)15-9-6-13(10-16(15)20)21-17(23)11-22(28(2,25)26)14-7-4-12(19)5-8-14/h4-10H,3,11H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate?
ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate has a molecular weight of 489.78 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 28635517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).