ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate

C24H21BrCl2N2O5S — CID 126201587

IUPACethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrCl2N2O5S/c1-2-34-24(31)17-4-8-19(9-5-17)28-23(30)15-29(14-16-3-12-21(26)22(27)13-16)35(32,33)20-10-6-18(25)7-11-20/h3-13H,2,14-15H2,1H3,(H,28,30)
InChIKeyPBAYZPIUFNNBMJ-UHFFFAOYSA-N
MW600.32 g/mol
LogP5.76
Rot. Bonds9

About ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate

ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate (PubChem CID 126201587) has the molecular formula C24H21BrCl2N2O5S and a molecular weight of 600.32 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
PubChem CID126201587
Molecular FormulaC24H21BrCl2N2O5S
Molecular Weight600.32 g/mol
Exact Mass597.97
IUPAC Nameethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrCl2N2O5S/c1-2-34-24(31)17-4-8-19(9-5-17)28-23(30)15-29(14-16-3-12-21(26)22(27)13-16)35(32,33)20-10-6-18(25)7-11-20/h3-13H,2,14-15H2,1H3,(H,28,30)
InChIKeyPBAYZPIUFNNBMJ-UHFFFAOYSA-N
XLogP5.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.32
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate
CID 100794615
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
CID 126012394
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide
CID 126213007
ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100791878
ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100792965
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126009467
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
CID 126072579
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 126204295
N-(4-acetamidophenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126083352
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methoxyphenyl)acetamide
CID 126203271

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate (CID 126201587) is ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate?
The InChIKey is PBAYZPIUFNNBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrCl2N2O5S/c1-2-34-24(31)17-4-8-19(9-5-17)28-23(30)15-29(14-16-3-12-21(26)22(27)13-16)35(32,33)20-10-6-18(25)7-11-20/h3-13H,2,14-15H2,1H3,(H,28,30).
What are the key properties of ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate has a molecular weight of 600.32 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate is sourced from PubChem (CID 126201587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).