ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate

C29H30N2O7S — CID 171779254

IUPACethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)c2cc(NS(=O)(=O)c3ccccc3)c(OCCCCc3ccccc3)cc2C1=O
InChIInChI=1S/C29H30N2O7S/c1-3-37-29(34)20(2)31-27(32)23-18-25(30-39(35,36)22-15-8-5-9-16-22)26(19-24(23)28(31)33)38-17-11-10-14-21-12-6-4-7-13-21/h4-9,12-13,15-16,18-20,30H,3,10-11,14,17H2,1-2H3
InChIKeyYIUYBPOBKMXENA-UHFFFAOYSA-N
MW550.63 g/mol
LogP4.44
Rot. Bonds12

About ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate

ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate (PubChem CID 171779254) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate
PubChem CID171779254
Molecular FormulaC29H30N2O7S
Molecular Weight550.63 g/mol
Exact Mass550.18
IUPAC Nameethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)c2cc(NS(=O)(=O)c3ccccc3)c(OCCCCc3ccccc3)cc2C1=O
InChIInChI=1S/C29H30N2O7S/c1-3-37-29(34)20(2)31-27(32)23-18-25(30-39(35,36)22-15-8-5-9-16-22)26(19-24(23)28(31)33)38-17-11-10-14-21-12-6-4-7-13-21/h4-9,12-13,15-16,18-20,30H,3,10-11,14,17H2,1-2H3
InChIKeyYIUYBPOBKMXENA-UHFFFAOYSA-N
XLogP4.44
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-amino-2-(benzenesulfonamido)phenoxy]butanoate
CID 59419102
2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816513
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
2-(2-chlorophenoxy)ethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596864
4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 84552349
[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926796
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816430
[2-oxo-2-(2-phenoxyethylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521652
3-methyl-N-[6-(3-phenylpropoxy)pyridazin-3-yl]benzenesulfonamide
CID 11639564
N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide
CID 19747071
diethyl 2-[(4-butylphenyl)sulfonylamino]propanedioate
CID 5007632
ethyl 6-phenylhexyl carbonate
CID 67250774

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate?
The IUPAC name of ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate (CID 171779254) is ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate?
The canonical SMILES for ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate is CCOC(=O)C(C)N1C(=O)c2cc(NS(=O)(=O)c3ccccc3)c(OCCCCc3ccccc3)cc2C1=O.
What is the InChIKey of ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate?
The InChIKey is YIUYBPOBKMXENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-3-37-29(34)20(2)31-27(32)23-18-25(30-39(35,36)22-15-8-5-9-16-22)26(19-24(23)28(31)33)38-17-11-10-14-21-12-6-4-7-13-21/h4-9,12-13,15-16,18-20,30H,3,10-11,14,17H2,1-2H3.
What are the key properties of ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate?
ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate has a molecular weight of 550.63 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(benzenesulfonamido)-1,3-dioxo-6-(4-phenylbutoxy)isoindol-2-yl]propanoate is sourced from PubChem (CID 171779254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).