ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate

C26H28N2O5S — CID 100789939

IUPACethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N2O5S/c1-3-33-26(30)17-21-11-13-23(14-12-21)27-25(29)19-28(18-22-7-5-4-6-8-22)34(31,32)24-15-9-20(2)10-16-24/h4-16H,3,17-19H2,1-2H3,(H,27,29)
InChIKeyPRCASUDQSCCTDY-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.93
Rot. Bonds10

About ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate

ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate (PubChem CID 100789939) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
PubChem CID100789939
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Nameethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N2O5S/c1-3-33-26(30)17-21-11-13-23(14-12-21)27-25(29)19-28(18-22-7-5-4-6-8-22)34(31,32)24-15-9-20(2)10-16-24/h4-16H,3,17-19H2,1-2H3,(H,27,29)
InChIKeyPRCASUDQSCCTDY-UHFFFAOYSA-N
XLogP3.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.93
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-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100795858
ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100791878
2-[benzenesulfonyl(benzyl)amino]-N-(4-methylphenyl)acetamide
CID 2854852
2-[4-[[2-[benzyl-(4-ethoxyphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100797709
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-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)acetamide
CID 1209132
2-[4-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100793272
ethyl 2-[4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100795929
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126093141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate (CID 100789939) is ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The InChIKey is PRCASUDQSCCTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-3-33-26(30)17-21-11-13-23(14-12-21)27-25(29)19-28(18-22-7-5-4-6-8-22)34(31,32)24-15-9-20(2)10-16-24/h4-16H,3,17-19H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate has a molecular weight of 480.59 g/mol, XLogP of 3.93, 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-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 100789939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).