(2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione

C18H16N2O4S — CID 101481511

IUPAC(2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione
SMILESCS(=O)(=O)N1[C@@H](Cc2ccccc2)C(=O)N2C(=O)c3ccccc3[C@@H]21
InChIInChI=1S/C18H16N2O4S/c1-25(23,24)20-15(11-12-7-3-2-4-8-12)18(22)19-16(20)13-9-5-6-10-14(13)17(19)21/h2-10,15-16H,11H2,1H3/t15-,16-/m0/s1
InChIKeyZLBJQSVRKXSMAB-HOTGVXAUSA-N
MW356.40 g/mol
LogP1.55
Rot. Bonds3

About (2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione

(2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione (PubChem CID 101481511) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione.

Molecular Properties

Compound Name(2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione
PubChem CID101481511
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione
SMILESCS(=O)(=O)N1[C@@H](Cc2ccccc2)C(=O)N2C(=O)c3ccccc3[C@@H]21
InChIInChI=1S/C18H16N2O4S/c1-25(23,24)20-15(11-12-7-3-2-4-8-12)18(22)19-16(20)13-9-5-6-10-14(13)17(19)21/h2-10,15-16H,11H2,1H3/t15-,16-/m0/s1
InChIKeyZLBJQSVRKXSMAB-HOTGVXAUSA-N
XLogP1.55
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,9bS)-3-benzyl-1-(4-methylphenyl)-3,9b-dihydroimidazo[1,2-b]isoindole-2,5-dione
CID 139198824
4-benzyl-2,3-dihydroxy-3,4-dihydroisoquinolin-1-one
CID 71589841
3-benzyl-1-methylsulfanyl-3H-pyrrolo[1,2-b]isoindole-2,5-dione
CID 14323096
6-benzyl-1,4-dimethylpiperazine-2,3,5-trione
CID 13416223
3-methyl-2-phenyl-3H-isoindol-1-one
CID 77321991
(6aS)-6-(dimethylamino)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 7353211
2-ethyl-3-methylsulfonyl-3H-isoindol-1-one
CID 154314437
1,4-diacetyl-3,6-dibenzylpiperazine-2,5-dione
CID 4680633
(5S)-5-benzyl-1-methylimidazolidine-2,4-dione
CID 165148051
ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate
CID 10617632
2-[(1R)-3-oxo-2-phenyl-1H-isoindol-1-yl]acetic acid
CID 92980378
3-benzyl-1-methyl-3H-indol-2-one
CID 11207126

Frequently Asked Questions

What is the IUPAC name of (2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione?
The IUPAC name of (2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione (CID 101481511) is (2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione.
What is the SMILES notation for (2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione?
The canonical SMILES for (2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione is CS(=O)(=O)N1[C@@H](Cc2ccccc2)C(=O)N2C(=O)c3ccccc3[C@@H]21.
What is the InChIKey of (2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione?
The InChIKey is ZLBJQSVRKXSMAB-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-25(23,24)20-15(11-12-7-3-2-4-8-12)18(22)19-16(20)13-9-5-6-10-14(13)17(19)21/h2-10,15-16H,11H2,1H3/t15-,16-/m0/s1.
What are the key properties of (2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione?
(2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione has a molecular weight of 356.40 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9bS)-2-benzyl-1-methylsulfonyl-2,9b-dihydroimidazo[1,2-b]isoindole-3,5-dione is sourced from PubChem (CID 101481511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).