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

tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate
CID 129205358
tert-butyl 3-(6-cyanonaphthalen-2-yl)sulfonylpropanoate
CID 66853285
tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
CID 119081590
1,4-bis(2-methoxyethylsulfonyl)benzene
CID 121011835
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
CID 18617754
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 3-(2-chloroethyl)-2-cyanopyrrole-1-carboxylate
CID 141144090
tert-butyl 1-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonylisoindole-2-carboxylate
CID 129205193
tert-butyl 2-cyano-4-fluoropyrrole-1-carboxylate
CID 141051482
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556

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).