[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate

C17H16N2O5S — CID 24761681

IUPAC[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate
SMILESNS(=O)(=O)OCC(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H16N2O5S/c18-25(22,23)24-11-13(10-12-6-2-1-3-7-12)19-16(20)14-8-4-5-9-15(14)17(19)21/h1-9,13H,10-11H2,(H2,18,22,23)
InChIKeyFKMRXVAUXMTCTH-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.11
Rot. Bonds6

About [2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate

[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate (PubChem CID 24761681) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate.

Molecular Properties

Compound Name[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate
PubChem CID24761681
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate
SMILESNS(=O)(=O)OCC(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H16N2O5S/c18-25(22,23)24-11-13(10-12-6-2-1-3-7-12)19-16(20)14-8-4-5-9-15(14)17(19)21/h1-9,13H,10-11H2,(H2,18,22,23)
InChIKeyFKMRXVAUXMTCTH-UHFFFAOYSA-N
XLogP1.11
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenyl-3-phosphorosooxypropan-2-yl)isoindole-1,3-dione
CID 70092565
[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
CID 10020821
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
1,3-diphenylpropane-2-sulfonamide
CID 62084735
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
tert-butyl (2S,6S)-6-(1,3-dioxoisoindol-2-yl)-4-oxo-7-phenyl-2-propan-2-ylheptanoate
CID 167587358
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate?
The IUPAC name of [2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate (CID 24761681) is [2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate.
What is the SMILES notation for [2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate?
The canonical SMILES for [2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate is NS(=O)(=O)OCC(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate?
The InChIKey is FKMRXVAUXMTCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c18-25(22,23)24-11-13(10-12-6-2-1-3-7-12)19-16(20)14-8-4-5-9-15(14)17(19)21/h1-9,13H,10-11H2,(H2,18,22,23).
What are the key properties of [2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate?
[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate has a molecular weight of 360.39 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxoisoindol-2-yl)-3-phenylpropyl] sulfamate is sourced from PubChem (CID 24761681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).