(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

C20H20N2O7S — CID 2570645

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O7S/c1-2-28-14-7-9-15(10-8-14)30(26,27)21-12-11-18(23)29-13-22-19(24)16-5-3-4-6-17(16)20(22)25/h3-10,21H,2,11-13H2,1H3
InChIKeyJCAUBIRELTXCQD-UHFFFAOYSA-N
MW432.45 g/mol
LogP1.55
Rot. Bonds9

About (1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate

(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (PubChem CID 2570645) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
PubChem CID2570645
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O7S/c1-2-28-14-7-9-15(10-8-14)30(26,27)21-12-11-18(23)29-13-22-19(24)16-5-3-4-6-17(16)20(22)25/h3-10,21H,2,11-13H2,1H3
InChIKeyJCAUBIRELTXCQD-UHFFFAOYSA-N
XLogP1.55
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]propanamide
CID 108572147
2-(4-methylphenoxy)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792619
(4-phenylphenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18226800
(1,3-dioxoisoindol-2-yl)methyl 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 16596216
[2-(2-ethoxyanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35777078
2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
CID 9244319
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 35792599
1-benzothiophen-3-ylmethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 55884702
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 5199971
(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3665647
(2-morpholin-4-yl-2-oxoethyl) 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4043815
N-(3-aminopropyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 119408093

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate (CID 2570645) is (1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is CCOc1ccc(S(=O)(=O)NCCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is JCAUBIRELTXCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-2-28-14-7-9-15(10-8-14)30(26,27)21-12-11-18(23)29-13-22-19(24)16-5-3-4-6-17(16)20(22)25/h3-10,21H,2,11-13H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate?
(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 432.45 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2570645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).