ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate

C21H17F2NO4S — CID 25094975

IUPACethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H17F2NO4S/c1-2-28-21(25)15-4-3-5-17(12-15)24-29(26,27)18-9-6-14(7-10-18)19-11-8-16(22)13-20(19)23/h3-13,24H,2H2,1H3
InChIKeyWAEJXRZGFVZCFW-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.61
Rot. Bonds6

About ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate

ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate (PubChem CID 25094975) has the molecular formula C21H17F2NO4S and a molecular weight of 417.43 g/mol. Its IUPAC name is ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate
PubChem CID25094975
Molecular FormulaC21H17F2NO4S
Molecular Weight417.43 g/mol
Exact Mass417.08
IUPAC Nameethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H17F2NO4S/c1-2-28-21(25)15-4-3-5-17(12-15)24-29(26,27)18-9-6-14(7-10-18)19-11-8-16(22)13-20(19)23/h3-13,24H,2H2,1H3
InChIKeyWAEJXRZGFVZCFW-UHFFFAOYSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate (CID 25094975) is ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate?
The InChIKey is WAEJXRZGFVZCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO4S/c1-2-28-21(25)15-4-3-5-17(12-15)24-29(26,27)18-9-6-14(7-10-18)19-11-8-16(22)13-20(19)23/h3-13,24H,2H2,1H3.
What are the key properties of ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate?
ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate has a molecular weight of 417.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 25094975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).