2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate

C25H21FN2O6S — CID 41259578

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C25H21FN2O6S/c26-20-12-6-7-13-22(20)35(32,33)27-21(16-17-8-2-1-3-9-17)25(31)34-15-14-28-23(29)18-10-4-5-11-19(18)24(28)30/h1-13,21,27H,14-16H2/t21-/m0/s1
InChIKeyNAPMXYCZODBITD-NRFANRHFSA-N
MW496.52 g/mol
LogP2.55
Rot. Bonds9

About 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate

2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 41259578) has the molecular formula C25H21FN2O6S and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID41259578
Molecular FormulaC25H21FN2O6S
Molecular Weight496.52 g/mol
Exact Mass496.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C25H21FN2O6S/c26-20-12-6-7-13-22(20)35(32,33)27-21(16-17-8-2-1-3-9-17)25(31)34-15-14-28-23(29)18-10-4-5-11-19(18)24(28)30/h1-13,21,27H,14-16H2/t21-/m0/s1
InChIKeyNAPMXYCZODBITD-NRFANRHFSA-N
XLogP2.55
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 41259578) is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is O=C(OCCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is NAPMXYCZODBITD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21FN2O6S/c26-20-12-6-7-13-22(20)35(32,33)27-21(16-17-8-2-1-3-9-17)25(31)34-15-14-28-23(29)18-10-4-5-11-19(18)24(28)30/h1-13,21,27H,14-16H2/t21-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 496.52 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 41259578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).