ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate

C18H21N3O5S — CID 164612156

IUPACethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H21N3O5S/c1-2-26-18(23)14-5-7-15(8-6-14)20-12-17(22)21-11-13-3-9-16(10-4-13)27(19,24)25/h3-10,20H,2,11-12H2,1H3,(H,21,22)(H2,19,24,25)
InChIKeyJXVNVBAOGBNUED-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.24
Rot. Bonds8

About ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate

ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate (PubChem CID 164612156) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate
PubChem CID164612156
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Nameethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H21N3O5S/c1-2-26-18(23)14-5-7-15(8-6-14)20-12-17(22)21-11-13-3-9-16(10-4-13)27(19,24)25/h3-10,20H,2,11-12H2,1H3,(H,21,22)(H2,19,24,25)
InChIKeyJXVNVBAOGBNUED-UHFFFAOYSA-N
XLogP1.24
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate (CID 164612156) is ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate is CCOC(=O)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate?
The InChIKey is JXVNVBAOGBNUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-2-26-18(23)14-5-7-15(8-6-14)20-12-17(22)21-11-13-3-9-16(10-4-13)27(19,24)25/h3-10,20H,2,11-12H2,1H3,(H,21,22)(H2,19,24,25).
What are the key properties of ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate?
ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 1.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]benzoate is sourced from PubChem (CID 164612156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).