benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate

C23H27N3O7S — CID 86681723

IUPACbenzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate
SMILESCOCCNCCN(c1ccc2c(c1)C(=O)N(CC(=O)OCc1ccccc1)C2=O)S(C)(=O)=O
InChIInChI=1S/C23H27N3O7S/c1-32-13-11-24-10-12-26(34(2,30)31)18-8-9-19-20(14-18)23(29)25(22(19)28)15-21(27)33-16-17-6-4-3-5-7-17/h3-9,14,24H,10-13,15-16H2,1-2H3
InChIKeyNYMNNIWNGUFCHQ-UHFFFAOYSA-N
MW489.55 g/mol
LogP1.03
Rot. Bonds12

About benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate

benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate (PubChem CID 86681723) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate
PubChem CID86681723
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Namebenzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate
SMILESCOCCNCCN(c1ccc2c(c1)C(=O)N(CC(=O)OCc1ccccc1)C2=O)S(C)(=O)=O
InChIInChI=1S/C23H27N3O7S/c1-32-13-11-24-10-12-26(34(2,30)31)18-8-9-19-20(14-18)23(29)25(22(19)28)15-21(27)33-16-17-6-4-3-5-7-17/h3-9,14,24H,10-13,15-16H2,1-2H3
InChIKeyNYMNNIWNGUFCHQ-UHFFFAOYSA-N
XLogP1.03
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[5-(methylsulfonylmethyl)-1,3-dioxoisoindol-2-yl]acetate
CID 158961334
2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 86681711
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453
N-[2-(3,4-dimethyl-N-methylsulfonylanilino)ethyl]-2-phenylacetamide
CID 113068921
(4-phenylphenyl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16603246
N-(2-methoxyethyl)-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141879
[2-(N-benzylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 55467802
N-[2-(4-acetyl-N-methylsulfonylanilino)ethyl]-2-phenylacetamide
CID 113071035
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
(4-nitrophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 800656
methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate
CID 174720230
N-[2-(N-methylsulfonyl-4-propan-2-yloxyanilino)ethyl]-2-phenylacetamide
CID 113070755

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate?
The IUPAC name of benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate (CID 86681723) is benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate.
What is the SMILES notation for benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate?
The canonical SMILES for benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate is COCCNCCN(c1ccc2c(c1)C(=O)N(CC(=O)OCc1ccccc1)C2=O)S(C)(=O)=O.
What is the InChIKey of benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate?
The InChIKey is NYMNNIWNGUFCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-32-13-11-24-10-12-26(34(2,30)31)18-8-9-19-20(14-18)23(29)25(22(19)28)15-21(27)33-16-17-6-4-3-5-7-17/h3-9,14,24H,10-13,15-16H2,1-2H3.
What are the key properties of benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate?
benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate has a molecular weight of 489.55 g/mol, XLogP of 1.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate is sourced from PubChem (CID 86681723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).