tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate

C17H20N2O5S — CID 129205176

IUPACtert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate
SMILESCOCCS(=O)(=O)c1ccc2c(C#N)n(C(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C17H20N2O5S/c1-17(2,3)24-16(20)19-11-12-9-13(25(21,22)8-7-23-4)5-6-14(12)15(19)10-18/h5-6,9,11H,7-8H2,1-4H3
InChIKeyXGDSNEUUNPTMQJ-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.72
Rot. Bonds4

About tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate

tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate (PubChem CID 129205176) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate
PubChem CID129205176
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Nametert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate
SMILESCOCCS(=O)(=O)c1ccc2c(C#N)n(C(=O)OC(C)(C)C)cc2c1
InChIInChI=1S/C17H20N2O5S/c1-17(2,3)24-16(20)19-11-12-9-13(25(21,22)8-7-23-4)5-6-14(12)15(19)10-18/h5-6,9,11H,7-8H2,1-4H3
InChIKeyXGDSNEUUNPTMQJ-UHFFFAOYSA-N
XLogP2.72
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 135285781
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CID 25033692
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CID 101490575
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CID 162397308
CID 162397308
CID 10160583
CID 10160583
CID 71090551
CID 71090551
CID 89264113
CID 89264113
CID 90187105
CID 90187105
CID 117628758
CID 117628758
CID 129205123
CID 129205123
CID 129205124
CID 129205124
CID 129205129
CID 129205129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate (CID 129205176) is tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate is COCCS(=O)(=O)c1ccc2c(C#N)n(C(=O)OC(C)(C)C)cc2c1.
What is the InChIKey of tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate?
The InChIKey is XGDSNEUUNPTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-17(2,3)24-16(20)19-11-12-9-13(25(21,22)8-7-23-4)5-6-14(12)15(19)10-18/h5-6,9,11H,7-8H2,1-4H3.
What are the key properties of tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate?
tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate is sourced from PubChem (CID 129205176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).