ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate

C19H22N2O5S — CID 3239570

IUPACethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-26-19(23)14-21(13-16-7-5-4-6-8-16)27(24,25)18-11-9-17(10-12-18)20-15(2)22/h4-12H,3,13-14H2,1-2H3,(H,20,22)
InChIKeyJPXIIKXNJVQOJA-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.40
Rot. Bonds8

About ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate

ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate (PubChem CID 3239570) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate
PubChem CID3239570
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Nameethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-3-26-19(23)14-21(13-16-7-5-4-6-8-16)27(24,25)18-11-9-17(10-12-18)20-15(2)22/h4-12H,3,13-14H2,1-2H3,(H,20,22)
InChIKeyJPXIIKXNJVQOJA-UHFFFAOYSA-N
XLogP2.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate?
The IUPAC name of ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate (CID 3239570) is ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate?
The canonical SMILES for ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate is CCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate?
The InChIKey is JPXIIKXNJVQOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-3-26-19(23)14-21(13-16-7-5-4-6-8-16)27(24,25)18-11-9-17(10-12-18)20-15(2)22/h4-12H,3,13-14H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate?
ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate has a molecular weight of 390.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate is sourced from PubChem (CID 3239570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).