ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate

C25H24Cl2N2O5S — CID 100793628

IUPACethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24Cl2N2O5S/c1-2-34-25(31)15-18-6-10-22(11-7-18)28-24(30)17-29(16-19-4-3-5-21(27)14-19)35(32,33)23-12-8-20(26)9-13-23/h3-14H,2,15-17H2,1H3,(H,28,30)
InChIKeyDAGDGVQYQKBUBC-UHFFFAOYSA-N
MW535.45 g/mol
LogP4.93
Rot. Bonds10

About ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate

ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate (PubChem CID 100793628) has the molecular formula C25H24Cl2N2O5S and a molecular weight of 535.45 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
PubChem CID100793628
Molecular FormulaC25H24Cl2N2O5S
Molecular Weight535.45 g/mol
Exact Mass534.08
IUPAC Nameethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H24Cl2N2O5S/c1-2-34-25(31)15-18-6-10-22(11-7-18)28-24(30)17-29(16-19-4-3-5-21(27)14-19)35(32,33)23-12-8-20(26)9-13-23/h3-14H,2,15-17H2,1H3,(H,28,30)
InChIKeyDAGDGVQYQKBUBC-UHFFFAOYSA-N
XLogP4.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793540
ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100792965
ethyl 2-[4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100795929
ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100791878
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100789939
ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate
CID 100794615
N-(3-chloro-4-methylphenyl)-2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetamide
CID 126065992
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)acetamide
CID 22781566
ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100795858
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(2-methylphenyl)acetamide
CID 23737822
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 126062120
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-ethoxyphenyl)acetamide
CID 2173217

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate (CID 100793628) is ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The InChIKey is DAGDGVQYQKBUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O5S/c1-2-34-25(31)15-18-6-10-22(11-7-18)28-24(30)17-29(16-19-4-3-5-21(27)14-19)35(32,33)23-12-8-20(26)9-13-23/h3-14H,2,15-17H2,1H3,(H,28,30).
What are the key properties of ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate has a molecular weight of 535.45 g/mol, XLogP of 4.93, 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-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 100793628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).