ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate

C21H25ClN2O5S — CID 55983911

IUPACethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C(C)C
InChIInChI=1S/C21H25ClN2O5S/c1-5-29-20(25)14-24(15(2)3)21(26)16-8-6-11-19(12-16)30(27,28)23(4)18-10-7-9-17(22)13-18/h6-13,15H,5,14H2,1-4H3
InChIKeyCPUBIUGSUTZQEK-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.58
Rot. Bonds8

About ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate

ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate (PubChem CID 55983911) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate
PubChem CID55983911
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Nameethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C(C)C
InChIInChI=1S/C21H25ClN2O5S/c1-5-29-20(25)14-24(15(2)3)21(26)16-8-6-11-19(12-16)30(27,28)23(4)18-10-7-9-17(22)13-18/h6-13,15H,5,14H2,1-4H3
InChIKeyCPUBIUGSUTZQEK-UHFFFAOYSA-N
XLogP3.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[3-(dimethylamino)benzoyl]-propan-2-ylamino]acetate
CID 61022059
3-[(3-chlorophenyl)-methylsulfamoyl]-N-propan-2-yl-N-pyridin-3-ylbenzamide
CID 86847643
ethyl 2-[(3-aminobenzoyl)-propan-2-ylamino]acetate
CID 54915824
3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 2345454
[2-oxo-2-(propylamino)ethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535046
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 78857000
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2-methoxyethyl)benzamide
CID 27659280
methyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]amino]-3-methylbutanoate
CID 55343956
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 78783671
3-[(3-chlorophenyl)-methylsulfamoyl]-N-[2-(ethylamino)ethyl]benzamide
CID 119505867
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
(4-carbamoylphenyl)methyl 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 27347939

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate (CID 55983911) is ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C(C)C.
What is the InChIKey of ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate?
The InChIKey is CPUBIUGSUTZQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-5-29-20(25)14-24(15(2)3)21(26)16-8-6-11-19(12-16)30(27,28)23(4)18-10-7-9-17(22)13-18/h6-13,15H,5,14H2,1-4H3.
What are the key properties of ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate?
ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate has a molecular weight of 452.96 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(3-chlorophenyl)-methylsulfamoyl]benzoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 55983911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).