ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate

C20H23ClN2O6S — CID 70623222

IUPACethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate
SMILESCCOC(=O)N(C)S(=O)(=O)c1ccc(CCNC(=O)COc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H23ClN2O6S/c1-3-28-20(25)23(2)30(26,27)18-9-7-15(8-10-18)11-12-22-19(24)14-29-17-6-4-5-16(21)13-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24)
InChIKeyGTKQTGNVFOZGSL-UHFFFAOYSA-N
MW454.93 g/mol
LogP2.85
Rot. Bonds9

About ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate

ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate (PubChem CID 70623222) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate
PubChem CID70623222
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Nameethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate
SMILESCCOC(=O)N(C)S(=O)(=O)c1ccc(CCNC(=O)COc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H23ClN2O6S/c1-3-28-20(25)23(2)30(26,27)18-9-7-15(8-10-18)11-12-22-19(24)14-29-17-6-4-5-16(21)13-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24)
InChIKeyGTKQTGNVFOZGSL-UHFFFAOYSA-N
XLogP2.85
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[4-[2-[(3-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate
CID 70622907
2-(3-chlorophenoxy)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 7818885
2-(3-methylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 40613651
2-(3-chlorophenoxy)-N-propylacetamide
CID 47001598
ethyl N-[4-[2-[(3-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl-N-methylcarbamate
CID 70623296
2-(3-methylphenoxy)-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 110790654
2-(3-chlorophenoxy)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2632951
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
2-[[2-(3-chlorophenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 9013268
2-[4-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(2-phenylethyl)acetamide
CID 17247484
2-(3-chlorophenoxy)-N-ethoxyacetamide
CID 60700548

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate?
The IUPAC name of ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate (CID 70623222) is ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate.
What is the SMILES notation for ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate?
The canonical SMILES for ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate is CCOC(=O)N(C)S(=O)(=O)c1ccc(CCNC(=O)COc2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate?
The InChIKey is GTKQTGNVFOZGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-3-28-20(25)23(2)30(26,27)18-9-7-15(8-10-18)11-12-22-19(24)14-29-17-6-4-5-16(21)13-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,24).
What are the key properties of ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate?
ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate has a molecular weight of 454.93 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-[[2-(3-chlorophenoxy)acetyl]amino]ethyl]phenyl]sulfonyl-N-methylcarbamate is sourced from PubChem (CID 70623222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).