2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate

C21H21N3O7S — CID 2571578

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21N3O7S/c1-14(25)23-15-6-8-16(9-7-15)32(29,30)22-11-10-19(26)31-13-12-24-20(27)17-4-2-3-5-18(17)21(24)28/h2-9,22H,10-13H2,1H3,(H,23,25)
InChIKeyPCHWQEUBCTXSCT-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.15
Rot. Bonds9

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 2571578) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID2571578
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H21N3O7S/c1-14(25)23-15-6-8-16(9-7-15)32(29,30)22-11-10-19(26)31-13-12-24-20(27)17-4-2-3-5-18(17)21(24)28/h2-9,22H,10-13H2,1H3,(H,23,25)
InChIKeyPCHWQEUBCTXSCT-UHFFFAOYSA-N
XLogP1.15
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 2571578) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is PCHWQEUBCTXSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-14(25)23-15-6-8-16(9-7-15)32(29,30)22-11-10-19(26)31-13-12-24-20(27)17-4-2-3-5-18(17)21(24)28/h2-9,22H,10-13H2,1H3,(H,23,25).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 459.48 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2571578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).