[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C20H24N2O6S — CID 51513192

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@H](C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H24N2O6S/c1-13(22-18(23)16-9-4-5-10-17(16)19(22)24)20(25)28-12-14-7-6-8-15(11-14)29(26,27)21(2)3/h4-8,11,13,16-17H,9-10,12H2,1-3H3/t13-,16-,17+/m1/s1
InChIKeyGLHGMXDZHAXVJS-XYPHTWIQSA-N
MW420.49 g/mol
LogP1.32
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 51513192) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID51513192
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@H](C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H24N2O6S/c1-13(22-18(23)16-9-4-5-10-17(16)19(22)24)20(25)28-12-14-7-6-8-15(11-14)29(26,27)21(2)3/h4-8,11,13,16-17H,9-10,12H2,1-3H3/t13-,16-,17+/m1/s1
InChIKeyGLHGMXDZHAXVJS-XYPHTWIQSA-N
XLogP1.32
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55929454
(3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 124831099
(3-cyanophenyl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24650143
(3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51513857
3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 47004137
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845935
[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate
CID 55315154
(3-methylphenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 124736714
(2-cyanophenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572450
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936325
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572335

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 51513192) is [3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is C[C@H](C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is GLHGMXDZHAXVJS-XYPHTWIQSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-13(22-18(23)16-9-4-5-10-17(16)19(22)24)20(25)28-12-14-7-6-8-15(11-14)29(26,27)21(2)3/h4-8,11,13,16-17H,9-10,12H2,1-3H3/t13-,16-,17+/m1/s1.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 420.49 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 51513192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).