tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate

C18H21ClN2O5S — CID 91272087

IUPACtert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
SMILESCc1nc(S(C)(=O)=O)ncc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClN2O5S/c1-11-14(9-20-17(21-11)27(5,23)24)13-8-12(19)6-7-15(13)25-10-16(22)26-18(2,3)4/h6-9H,10H2,1-5H3
InChIKeyZFYHXKXGTNZRPQ-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate

tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate (PubChem CID 91272087) has the molecular formula C18H21ClN2O5S and a molecular weight of 412.90 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
PubChem CID91272087
Molecular FormulaC18H21ClN2O5S
Molecular Weight412.90 g/mol
Exact Mass412.09
IUPAC Nametert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
SMILESCc1nc(S(C)(=O)=O)ncc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H21ClN2O5S/c1-11-14(9-20-17(21-11)27(5,23)24)13-8-12(19)6-7-15(13)25-10-16(22)26-18(2,3)4/h6-9H,10H2,1-5H3
InChIKeyZFYHXKXGTNZRPQ-UHFFFAOYSA-N
XLogP3.23
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
CID 70673254
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
CID 70866295
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
tert-butyl 2-[4-chloro-2-[3-(dimethylsulfamoyl)phenyl]phenoxy]acetate
CID 70866284
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
CID 86609213
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-[4-chloro-2-[2-(2-methyl-3-pyridinyl)ethynyl]phenoxy]acetate
CID 58521928
tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate
CID 70673226
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate (CID 91272087) is tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate is Cc1nc(S(C)(=O)=O)ncc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate?
The InChIKey is ZFYHXKXGTNZRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S/c1-11-14(9-20-17(21-11)27(5,23)24)13-8-12(19)6-7-15(13)25-10-16(22)26-18(2,3)4/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate?
tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate has a molecular weight of 412.90 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate is sourced from PubChem (CID 91272087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).