tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate

C20H24ClNO5S — CID 70866284

IUPACtert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
SMILESCN(C)S(=O)(=O)c1cccc(-c2cc(Cl)ccc2OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H24ClNO5S/c1-20(2,3)27-19(23)13-26-18-10-9-15(21)12-17(18)14-7-6-8-16(11-14)28(24,25)22(4)5/h6-12H,13H2,1-5H3
InChIKeyCDONWRKHFKVMTN-UHFFFAOYSA-N
MW425.93 g/mol
LogP3.98
Rot. Bonds6

About tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate

tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate (PubChem CID 70866284) has the molecular formula C20H24ClNO5S and a molecular weight of 425.93 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
PubChem CID70866284
Molecular FormulaC20H24ClNO5S
Molecular Weight425.93 g/mol
Exact Mass425.11
IUPAC Nametert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
SMILESCN(C)S(=O)(=O)c1cccc(-c2cc(Cl)ccc2OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H24ClNO5S/c1-20(2,3)27-19(23)13-26-18-10-9-15(21)12-17(18)14-7-6-8-16(11-14)28(24,25)22(4)5/h6-12H,13H2,1-5H3
InChIKeyCDONWRKHFKVMTN-UHFFFAOYSA-N
XLogP3.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate (CID 70866284) is tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate is CN(C)S(=O)(=O)c1cccc(-c2cc(Cl)ccc2OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate?
The InChIKey is CDONWRKHFKVMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO5S/c1-20(2,3)27-19(23)13-26-18-10-9-15(21)12-17(18)14-7-6-8-16(11-14)28(24,25)22(4)5/h6-12H,13H2,1-5H3.
What are the key properties of tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate?
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate has a molecular weight of 425.93 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate is sourced from PubChem (CID 70866284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).