[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C20H26N2O6S — CID 55929454

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H26N2O6S/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/h6-8,11,13,16-17H,4-5,9-10,12H2,1-3H3/t13-,16?,17?/m0/s1
InChIKeyLHPKOEPLRWJTGZ-IGEOTXOUSA-N
MW422.50 g/mol
LogP1.54
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55929454) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55929454
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H26N2O6S/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/h6-8,11,13,16-17H,4-5,9-10,12H2,1-3H3/t13-,16?,17?/m0/s1
InChIKeyLHPKOEPLRWJTGZ-IGEOTXOUSA-N
XLogP1.54
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.54
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

[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51513192
[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324281
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936325
[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate
CID 55315154
(4-bromophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324052
naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846939
(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
(4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55943579
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 40791547
N-cyclopentyl-2-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzamide
CID 78903302
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324279

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55929454) is [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is C[C@@H](C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is LHPKOEPLRWJTGZ-IGEOTXOUSA-N. The full InChI is InChI=1S/C20H26N2O6S/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/h6-8,11,13,16-17H,4-5,9-10,12H2,1-3H3/t13-,16?,17?/m0/s1.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 422.50 g/mol, XLogP of 1.54, 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 (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55929454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).