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

C26H27ClN2O5S — CID 100793540

IUPACethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27ClN2O5S/c1-3-34-26(31)16-20-9-11-23(12-10-20)28-25(30)18-29(17-21-5-4-6-22(27)15-21)35(32,33)24-13-7-19(2)8-14-24/h4-15H,3,16-18H2,1-2H3,(H,28,30)
InChIKeyUPVJDRCQTHAHPL-UHFFFAOYSA-N
MW515.03 g/mol
LogP4.58
Rot. Bonds10

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

ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate (PubChem CID 100793540) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
PubChem CID100793540
Molecular FormulaC26H27ClN2O5S
Molecular Weight515.03 g/mol
Exact Mass514.13
IUPAC Nameethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27ClN2O5S/c1-3-34-26(31)16-20-9-11-23(12-10-20)28-25(30)18-29(17-21-5-4-6-22(27)15-21)35(32,33)24-13-7-19(2)8-14-24/h4-15H,3,16-18H2,1-2H3,(H,28,30)
InChIKeyUPVJDRCQTHAHPL-UHFFFAOYSA-N
XLogP4.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.03
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793628
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-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100795858
ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100792965
ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate
CID 100794615
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-phenylmethoxyphenyl)acetamide
CID 126062120
ethyl 2-[4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100795929
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 126063234
2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylphenyl)acetamide
CID 23824740
N-(3,5-dichlorophenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069194
2-[4-[[2-[(2,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100793363

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate (CID 100793540) is ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The InChIKey is UPVJDRCQTHAHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-3-34-26(31)16-20-9-11-23(12-10-20)28-25(30)18-29(17-21-5-4-6-22(27)15-21)35(32,33)24-13-7-19(2)8-14-24/h4-15H,3,16-18H2,1-2H3,(H,28,30).
What are the key properties of ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate has a molecular weight of 515.03 g/mol, XLogP of 4.58, 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-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 100793540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).