ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate

C20H24N2O6S — CID 139216535

IUPACethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate
SMILESCCOC(=O)CNc1ccc(S(=O)(=O)c2ccc(NCC(=O)OCC)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-3-27-19(23)13-21-15-5-9-17(10-6-15)29(25,26)18-11-7-16(8-12-18)22-14-20(24)28-4-2/h5-12,21-22H,3-4,13-14H2,1-2H3
InChIKeyQMUKPYMGLIADAT-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.47
Rot. Bonds10

About ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate

ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate (PubChem CID 139216535) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate
PubChem CID139216535
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Nameethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate
SMILESCCOC(=O)CNc1ccc(S(=O)(=O)c2ccc(NCC(=O)OCC)cc2)cc1
InChIInChI=1S/C20H24N2O6S/c1-3-27-19(23)13-21-15-5-9-17(10-6-15)29(25,26)18-11-7-16(8-12-18)22-14-20(24)28-4-2/h5-12,21-22H,3-4,13-14H2,1-2H3
InChIKeyQMUKPYMGLIADAT-UHFFFAOYSA-N
XLogP2.47
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate?
The IUPAC name of ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate (CID 139216535) is ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate?
The canonical SMILES for ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate is CCOC(=O)CNc1ccc(S(=O)(=O)c2ccc(NCC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate?
The InChIKey is QMUKPYMGLIADAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-3-27-19(23)13-21-15-5-9-17(10-6-15)29(25,26)18-11-7-16(8-12-18)22-14-20(24)28-4-2/h5-12,21-22H,3-4,13-14H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate?
ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate has a molecular weight of 420.49 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[(2-ethoxy-2-oxoethyl)amino]phenyl]sulfonylanilino]acetate is sourced from PubChem (CID 139216535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).