ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate

C25H24BrClN2O5S — CID 100792965

IUPACethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24BrClN2O5S/c1-2-34-25(31)15-18-5-11-22(12-6-18)28-24(30)17-29(16-19-3-7-20(26)8-4-19)35(32,33)23-13-9-21(27)10-14-23/h3-14H,2,15-17H2,1H3,(H,28,30)
InChIKeyRPNRVUNZJUOUDV-UHFFFAOYSA-N
MW579.90 g/mol
LogP5.04
Rot. Bonds10

About ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate

ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate (PubChem CID 100792965) has the molecular formula C25H24BrClN2O5S and a molecular weight of 579.90 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
PubChem CID100792965
Molecular FormulaC25H24BrClN2O5S
Molecular Weight579.90 g/mol
Exact Mass578.03
IUPAC Nameethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24BrClN2O5S/c1-2-34-25(31)15-18-5-11-22(12-6-18)28-24(30)17-29(16-19-3-7-20(26)8-4-19)35(32,33)23-13-9-21(27)10-14-23/h3-14H,2,15-17H2,1H3,(H,28,30)
InChIKeyRPNRVUNZJUOUDV-UHFFFAOYSA-N
XLogP5.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.90
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate 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 2-[4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100795929
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793628
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100789939
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793540
ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100791878
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 2224277
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 126065599
ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100795858
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-ethoxyphenyl)acetamide
CID 2173217
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(2,6-diethylphenyl)acetamide
CID 126325627
ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126201587

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate (CID 100792965) is ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The InChIKey is RPNRVUNZJUOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN2O5S/c1-2-34-25(31)15-18-5-11-22(12-6-18)28-24(30)17-29(16-19-3-7-20(26)8-4-19)35(32,33)23-13-9-21(27)10-14-23/h3-14H,2,15-17H2,1H3,(H,28,30).
What are the key properties of ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate has a molecular weight of 579.90 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 100792965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).