2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate

C21H22N2O6S — CID 4650761

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22N2O6S/c1-14(2)18(22-30(27,28)15-8-4-3-5-9-15)21(26)29-13-12-23-19(24)16-10-6-7-11-17(16)20(23)25/h3-11,14,18,22H,12-13H2,1-2H3
InChIKeyFOXONBBICIVCEG-UHFFFAOYSA-N
MW430.48 g/mol
LogP1.83
Rot. Bonds8

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 4650761) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID4650761
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22N2O6S/c1-14(2)18(22-30(27,28)15-8-4-3-5-9-15)21(26)29-13-12-23-19(24)16-10-6-7-11-17(16)20(23)25/h3-11,14,18,22H,12-13H2,1-2H3
InChIKeyFOXONBBICIVCEG-UHFFFAOYSA-N
XLogP1.83
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 42972090
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3298855
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(N-methylanilino)propanoate
CID 10970209
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887042
[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606546
4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 18682832
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
3-(1,3-dioxoisoindol-2-yl)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 8752768
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate (CID 4650761) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is FOXONBBICIVCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-14(2)18(22-30(27,28)15-8-4-3-5-9-15)21(26)29-13-12-23-19(24)16-10-6-7-11-17(16)20(23)25/h3-11,14,18,22H,12-13H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 430.48 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 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-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 4650761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).