[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

C20H23NO6S — CID 9487982

IUPAC[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c1
InChIInChI=1S/C20H23NO6S/c1-14-5-4-6-16(11-14)26-10-9-21-19(22)13-27-20(23)18-12-17(28(3,24)25)8-7-15(18)2/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,22)
InChIKeyZORPZOIRZVKDIS-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.06
Rot. Bonds8

About [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (PubChem CID 9487982) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
PubChem CID9487982
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
SMILESCc1cccc(OCCNC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c1
InChIInChI=1S/C20H23NO6S/c1-14-5-4-6-16(11-14)26-10-9-21-19(22)13-27-20(23)18-12-17(28(3,24)25)8-7-15(18)2/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,22)
InChIKeyZORPZOIRZVKDIS-UHFFFAOYSA-N
XLogP2.06
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970024
2-(3-methylphenoxy)-N-[2-(4-methylsulfonylphenyl)ethyl]acetamide
CID 110790654
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849254
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 40751132
2-O-[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9487379
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849835
5-(benzylsulfamoyl)-2-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 27859379
(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
CID 7849505
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 39797454
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 8569114

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The IUPAC name of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate (CID 9487982) is [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is Cc1cccc(OCCNC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2C)c1.
What is the InChIKey of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
The InChIKey is ZORPZOIRZVKDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-14-5-4-6-16(11-14)26-10-9-21-19(22)13-27-20(23)18-12-17(28(3,24)25)8-7-15(18)2/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,22).
What are the key properties of [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate?
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate has a molecular weight of 405.47 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate is sourced from PubChem (CID 9487982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).