2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C24H26N2O6S — CID 97070813

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N2O6S/c1-16-10-11-18(33(30,31)26-12-6-5-7-17(26)2)15-21(16)24(29)32-14-13-25-22(27)19-8-3-4-9-20(19)23(25)28/h3-4,8-11,15,17H,5-7,12-14H2,1-2H3/t17-/m0/s1
InChIKeyFXOKUZCGUHBZIM-KRWDZBQOSA-N
MW470.55 g/mol
LogP3.01
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 97070813) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID97070813
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H26N2O6S/c1-16-10-11-18(33(30,31)26-12-6-5-7-17(26)2)15-21(16)24(29)32-14-13-25-22(27)19-8-3-4-9-20(19)23(25)28/h3-4,8-11,15,17H,5-7,12-14H2,1-2H3/t17-/m0/s1
InChIKeyFXOKUZCGUHBZIM-KRWDZBQOSA-N
XLogP3.01
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.01
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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320367
(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320484
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791973
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
N-ethyl-2-methyl-5-(2-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 55363381
[1-oxo-1-(propylamino)propan-2-yl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46624379
2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
CID 3801619
N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
methyl 2-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55609673
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 97070813) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is FXOKUZCGUHBZIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-16-10-11-18(33(30,31)26-12-6-5-7-17(26)2)15-21(16)24(29)32-14-13-25-22(27)19-8-3-4-9-20(19)23(25)28/h3-4,8-11,15,17H,5-7,12-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 470.55 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 97070813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).