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

C21H26N2O5S — CID 100795858

IUPACethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-23(29(26,27)19-12-6-16(3)7-13-19)15-20(24)22-18-10-8-17(9-11-18)14-21(25)28-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,22,24)
InChIKeyJQVHEHIYMFBYPX-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.75
Rot. Bonds9

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

ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate (PubChem CID 100795858) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
PubChem CID100795858
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nameethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-23(29(26,27)19-12-6-16(3)7-13-19)15-20(24)22-18-10-8-17(9-11-18)14-21(25)28-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,22,24)
InChIKeyJQVHEHIYMFBYPX-UHFFFAOYSA-N
XLogP2.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[[2-[(4-chlorophenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100795929
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100789939
ethyl 2-[4-[[2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100791878
ethyl 4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 4675849
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793540
ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100798064
N-[4-(cyanomethyl)phenyl]-2-[ethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100798669
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-[[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2459457
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793628
ethyl 2-[4-[[2-[(4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]phenyl]acetate
CID 100794256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate (CID 100795858) is ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
The InChIKey is JQVHEHIYMFBYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-23(29(26,27)19-12-6-16(3)7-13-19)15-20(24)22-18-10-8-17(9-11-18)14-21(25)28-5-2/h6-13H,4-5,14-15H2,1-3H3,(H,22,24).
What are the key properties of ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate?
ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate has a molecular weight of 418.52 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-[ethyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate is sourced from PubChem (CID 100795858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).