ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate

C23H20BrCl2NO4S — CID 4053733

IUPACethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C23H20BrCl2NO4S/c1-2-31-23(28)18-7-3-16(4-8-18)14-27(15-17-5-9-19(24)10-6-17)32(29,30)22-12-20(25)11-21(26)13-22/h3-13H,2,14-15H2,1H3
InChIKeyIHXWWMCWUPHDLN-UHFFFAOYSA-N
MW557.29 g/mol
LogP6.32
Rot. Bonds8

About ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate

ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate (PubChem CID 4053733) has the molecular formula C23H20BrCl2NO4S and a molecular weight of 557.29 g/mol. Its IUPAC name is ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate
PubChem CID4053733
Molecular FormulaC23H20BrCl2NO4S
Molecular Weight557.29 g/mol
Exact Mass554.97
IUPAC Nameethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C23H20BrCl2NO4S/c1-2-31-23(28)18-7-3-16(4-8-18)14-27(15-17-5-9-19(24)10-6-17)32(29,30)22-12-20(25)11-21(26)13-22/h3-13H,2,14-15H2,1H3
InChIKeyIHXWWMCWUPHDLN-UHFFFAOYSA-N
XLogP6.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.29
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126201587
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232
ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371274
ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate
CID 39999151
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
ethyl 4-[[prop-2-enyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
CID 15423577
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 46371368
ethyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 40554211
ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100792965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate (CID 4053733) is ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is IHXWWMCWUPHDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2NO4S/c1-2-31-23(28)18-7-3-16(4-8-18)14-27(15-17-5-9-19(24)10-6-17)32(29,30)22-12-20(25)11-21(26)13-22/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 557.29 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-bromophenyl)methyl-(3,5-dichlorophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 4053733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).