ethyl 3-(benzylsulfonylamino)benzoate

C16H17NO4S — CID 670317

IUPACethyl 3-(benzylsulfonylamino)benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C16H17NO4S/c1-2-21-16(18)14-9-6-10-15(11-14)17-22(19,20)12-13-7-4-3-5-8-13/h3-11,17H,2,12H2,1H3
InChIKeyOHLIXGLGCRYRRG-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.81
Rot. Bonds6

About ethyl 3-(benzylsulfonylamino)benzoate

ethyl 3-(benzylsulfonylamino)benzoate (PubChem CID 670317) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 3-(benzylsulfonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(benzylsulfonylamino)benzoate
PubChem CID670317
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nameethyl 3-(benzylsulfonylamino)benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C16H17NO4S/c1-2-21-16(18)14-9-6-10-15(11-14)17-22(19,20)12-13-7-4-3-5-8-13/h3-11,17H,2,12H2,1H3
InChIKeyOHLIXGLGCRYRRG-UHFFFAOYSA-N
XLogP2.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylsulfonylamino)benzoate?
The IUPAC name of ethyl 3-(benzylsulfonylamino)benzoate (CID 670317) is ethyl 3-(benzylsulfonylamino)benzoate.
What is the SMILES notation for ethyl 3-(benzylsulfonylamino)benzoate?
The canonical SMILES for ethyl 3-(benzylsulfonylamino)benzoate is CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of ethyl 3-(benzylsulfonylamino)benzoate?
The InChIKey is OHLIXGLGCRYRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-2-21-16(18)14-9-6-10-15(11-14)17-22(19,20)12-13-7-4-3-5-8-13/h3-11,17H,2,12H2,1H3.
What are the key properties of ethyl 3-(benzylsulfonylamino)benzoate?
ethyl 3-(benzylsulfonylamino)benzoate has a molecular weight of 319.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylsulfonylamino)benzoate is sourced from PubChem (CID 670317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).