ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate

C26H26Cl2N2O5S — CID 100791878

IUPACethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26Cl2N2O5S/c1-3-35-26(32)15-19-6-9-21(10-7-19)29-25(31)17-30(16-20-8-13-23(27)24(28)14-20)36(33,34)22-11-4-18(2)5-12-22/h4-14H,3,15-17H2,1-2H3,(H,29,31)
InChIKeyRPYCFEDUQBQBMN-UHFFFAOYSA-N
MW549.48 g/mol
LogP5.24
Rot. Bonds10

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

ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate (PubChem CID 100791878) has the molecular formula C26H26Cl2N2O5S and a molecular weight of 549.48 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
PubChem CID100791878
Molecular FormulaC26H26Cl2N2O5S
Molecular Weight549.48 g/mol
Exact Mass548.09
IUPAC Nameethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26Cl2N2O5S/c1-3-35-26(32)15-19-6-9-21(10-7-19)29-25(31)17-30(16-20-8-13-23(27)24(28)14-20)36(33,34)22-11-4-18(2)5-12-22/h4-14H,3,15-17H2,1-2H3,(H,29,31)
InChIKeyRPYCFEDUQBQBMN-UHFFFAOYSA-N
XLogP5.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)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-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793540
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100789939
4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
CID 126012394
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126009467
ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100795858
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793628
ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100792965
ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126201587
ethyl 2-[4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100795929
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-propylacetamide
CID 126063097
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate (CID 100791878) is ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The InChIKey is RPYCFEDUQBQBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O5S/c1-3-35-26(32)15-19-6-9-21(10-7-19)29-25(31)17-30(16-20-8-13-23(27)24(28)14-20)36(33,34)22-11-4-18(2)5-12-22/h4-14H,3,15-17H2,1-2H3,(H,29,31).
What are the key properties of ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate has a molecular weight of 549.48 g/mol, XLogP of 5.24, 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-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 100791878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).