5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione

C17H18Cl2N2O6S — CID 2204364

IUPAC5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCS(=O)(=O)CC[C@H](C(=O)N1CCOCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C17H18Cl2N2O6S/c1-28(25,26)7-2-14(17(24)20-3-5-27-6-4-20)21-15(22)10-8-12(18)13(19)9-11(10)16(21)23/h8-9,14H,2-7H2,1H3/t14-/m1/s1
InChIKeyQSRWMDXTJJJPLT-CQSZACIVSA-N
MW449.31 g/mol
LogP1.25
Rot. Bonds5

About 5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione

5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 2204364) has the molecular formula C17H18Cl2N2O6S and a molecular weight of 449.31 g/mol. Its IUPAC name is 5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID2204364
Molecular FormulaC17H18Cl2N2O6S
Molecular Weight449.31 g/mol
Exact Mass448.03
IUPAC Name5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCS(=O)(=O)CC[C@H](C(=O)N1CCOCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C17H18Cl2N2O6S/c1-28(25,26)7-2-14(17(24)20-3-5-27-6-4-20)21-15(22)10-8-12(18)13(19)9-11(10)16(21)23/h8-9,14H,2-7H2,1H3/t14-/m1/s1
InChIKeyQSRWMDXTJJJPLT-CQSZACIVSA-N
XLogP1.25
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
CID 20905838
1-[(2S)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-2-one
CID 142905686
(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 19615457
2-[(2R)-1-oxo-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)butan-2-yl]isoindole-1,3-dione
CID 40632030
5,6-dichloro-2-(2-morpholin-4-yl-2-oxoethyl)isoindole-1,3-dione
CID 2411932
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126189145
2-[(2R)-1-[13-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 99655465
4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid
CID 157295649
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
(1R,2S,6R,7S)-4-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99796157
2-[(2R)-1-[13-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7073934
(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186149

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 2204364) is 5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione is CS(=O)(=O)CC[C@H](C(=O)N1CCOCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is QSRWMDXTJJJPLT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18Cl2N2O6S/c1-28(25,26)7-2-14(17(24)20-3-5-27-6-4-20)21-15(22)10-8-12(18)13(19)9-11(10)16(21)23/h8-9,14H,2-7H2,1H3/t14-/m1/s1.
What are the key properties of 5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione?
5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 449.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 2204364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).