(2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid

C15H18N2O5S — CID 59827282

IUPAC(2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid
SMILESC[C@@H]1CC[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](O)CN1S(=O)O
InChIInChI=1S/C15H18N2O5S/c1-9-6-7-12(13(18)8-16(9)23(21)22)17-14(19)10-4-2-3-5-11(10)15(17)20/h2-5,9,12-13,18H,6-8H2,1H3,(H,21,22)/t9-,12+,13+/m1/s1
InChIKeyUZNWSINFUZPEKU-ICCXJUOJSA-N
MW338.39 g/mol
LogP0.63
Rot. Bonds2

About (2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid

(2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid (PubChem CID 59827282) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is (2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid.

Molecular Properties

Compound Name(2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid
PubChem CID59827282
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name(2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid
SMILESC[C@@H]1CC[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](O)CN1S(=O)O
InChIInChI=1S/C15H18N2O5S/c1-9-6-7-12(13(18)8-16(9)23(21)22)17-14(19)10-4-2-3-5-11(10)15(17)20/h2-5,9,12-13,18H,6-8H2,1H3,(H,21,22)/t9-,12+,13+/m1/s1
InChIKeyUZNWSINFUZPEKU-ICCXJUOJSA-N
XLogP0.63
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-[(1R,2R)-2-hydroxy-5-oxocyclohex-3-en-1-yl]isoindole-1,3-dione
CID 46914397
2-[2,6-bis(sulfanyl)piperidin-3-yl]isoindole-1,3-dione
CID 141111852
2-(4,4-dimethylcyclohex-2-en-1-yl)isoindole-1,3-dione
CID 70982125
2-[(1R,2R,3R,5R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
CID 134465551
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
CID 18645244
2-(4-methylpyrrolidin-3-yl)isoindole-1,3-dione
CID 58030165
2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
CID 175743610
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 11906128
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 1296952
2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione
CID 101499245
2-cyclodecylisoindole-1,3-dione
CID 123786237

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid?
The IUPAC name of (2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid (CID 59827282) is (2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid.
What is the SMILES notation for (2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid?
The canonical SMILES for (2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid is C[C@@H]1CC[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](O)CN1S(=O)O.
What is the InChIKey of (2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid?
The InChIKey is UZNWSINFUZPEKU-ICCXJUOJSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-9-6-7-12(13(18)8-16(9)23(21)22)17-14(19)10-4-2-3-5-11(10)15(17)20/h2-5,9,12-13,18H,6-8H2,1H3,(H,21,22)/t9-,12+,13+/m1/s1.
What are the key properties of (2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid?
(2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid has a molecular weight of 338.39 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,6S)-5-(1,3-dioxoisoindol-2-yl)-6-hydroxy-2-methylazepane-1-sulfinic acid is sourced from PubChem (CID 59827282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).