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

C22H19F2NO4S — CID 59571922

IUPACethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C22H19F2NO4S/c1-2-29-22(26)13-15-4-3-5-18(12-15)25-30(27,28)19-9-6-16(7-10-19)20-11-8-17(23)14-21(20)24/h3-12,14,25H,2,13H2,1H3
InChIKeyMXGNZKOTLCPXJJ-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.54
Rot. Bonds7

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

ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate (PubChem CID 59571922) has the molecular formula C22H19F2NO4S and a molecular weight of 431.46 g/mol. Its IUPAC name is ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate
PubChem CID59571922
Molecular FormulaC22H19F2NO4S
Molecular Weight431.46 g/mol
Exact Mass431.10
IUPAC Nameethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C22H19F2NO4S/c1-2-29-22(26)13-15-4-3-5-18(12-15)25-30(27,28)19-9-6-16(7-10-19)20-11-8-17(23)14-21(20)24/h3-12,14,25H,2,13H2,1H3
InChIKeyMXGNZKOTLCPXJJ-UHFFFAOYSA-N
XLogP4.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate (CID 59571922) is ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate is CCOC(=O)Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate?
The InChIKey is MXGNZKOTLCPXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4S/c1-2-29-22(26)13-15-4-3-5-18(12-15)25-30(27,28)19-9-6-16(7-10-19)20-11-8-17(23)14-21(20)24/h3-12,14,25H,2,13H2,1H3.
What are the key properties of ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate?
ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate has a molecular weight of 431.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]phenyl]acetate is sourced from PubChem (CID 59571922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).