tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate

C24H32ClNO5S — CID 70673226

IUPACtert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(C)C)cc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C24H32ClNO5S/c1-16(2)14-26(7)32(28,29)19-10-8-17(3)20(13-19)21-12-18(25)9-11-22(21)30-15-23(27)31-24(4,5)6/h8-13,16H,14-15H2,1-7H3
InChIKeyYOPWMLLVQVGDHH-UHFFFAOYSA-N
MW482.04 g/mol
LogP5.31
Rot. Bonds8

About tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate

tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate (PubChem CID 70673226) has the molecular formula C24H32ClNO5S and a molecular weight of 482.04 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate
PubChem CID70673226
Molecular FormulaC24H32ClNO5S
Molecular Weight482.04 g/mol
Exact Mass481.17
IUPAC Nametert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate
SMILESCc1ccc(S(=O)(=O)N(C)CC(C)C)cc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C24H32ClNO5S/c1-16(2)14-26(7)32(28,29)19-10-8-17(3)20(13-19)21-12-18(25)9-11-22(21)30-15-23(27)31-24(4,5)6/h8-13,16H,14-15H2,1-7H3
InChIKeyYOPWMLLVQVGDHH-UHFFFAOYSA-N
XLogP5.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.04
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-chloro-2-(4-methyl-1-oxidopyridin-1-ium-3-yl)phenoxy]acetate
CID 70866295
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CID 70866284
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466
tert-butyl 2-[4-chloro-2-(2-methyl-3-pyridinyl)phenoxy]acetate
CID 70673254
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
2-[4-chloro-2-[2-methyl-5-(propan-2-ylsulfamoyl)phenyl]phenoxy]acetic acid
CID 70673214
tert-butyl 2-[4-chloro-2-(4-methyl-2-methylsulfonylpyrimidin-5-yl)phenoxy]acetate
CID 91272087
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-[4-chloro-2-(4-ethylsulfanylphenyl)phenoxy]acetate
CID 86609213
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate (CID 70673226) is tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate is Cc1ccc(S(=O)(=O)N(C)CC(C)C)cc1-c1cc(Cl)ccc1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate?
The InChIKey is YOPWMLLVQVGDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClNO5S/c1-16(2)14-26(7)32(28,29)19-10-8-17(3)20(13-19)21-12-18(25)9-11-22(21)30-15-23(27)31-24(4,5)6/h8-13,16H,14-15H2,1-7H3.
What are the key properties of tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate?
tert-butyl 2-[4-chloro-2-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate has a molecular weight of 482.04 g/mol, XLogP of 5.31, 8 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-[2-methyl-5-[methyl(2-methylpropyl)sulfamoyl]phenyl]phenoxy]acetate is sourced from PubChem (CID 70673226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).