ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate

C20H22N2O6S — CID 1081951

IUPACethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C20H22N2O6S/c1-2-28-20(24)15-6-8-17(9-7-15)21-19(23)16-4-3-5-18(14-16)29(25,26)22-10-12-27-13-11-22/h3-9,14H,2,10-13H2,1H3,(H,21,23)
InChIKeyRSSPJPHEDLPYAN-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.14
Rot. Bonds6

About ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate

ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate (PubChem CID 1081951) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
PubChem CID1081951
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nameethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C20H22N2O6S/c1-2-28-20(24)15-6-8-17(9-7-15)21-19(23)16-4-3-5-18(14-16)29(25,26)22-10-12-27-13-11-22/h3-9,14H,2,10-13H2,1H3,(H,21,23)
InChIKeyRSSPJPHEDLPYAN-UHFFFAOYSA-N
XLogP2.14
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate (CID 1081951) is ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate?
The InChIKey is RSSPJPHEDLPYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-2-28-20(24)15-6-8-17(9-7-15)21-19(23)16-4-3-5-18(14-16)29(25,26)22-10-12-27-13-11-22/h3-9,14H,2,10-13H2,1H3,(H,21,23).
What are the key properties of ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate?
ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate has a molecular weight of 418.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate is sourced from PubChem (CID 1081951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).