tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

C18H25N3O5S — CID 66746741

IUPACtert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(CS(N)(=O)=O)c2C#N)C1
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(22)21-8-7-13(10-21)11-25-16-6-4-5-14(15(16)9-19)12-27(20,23)24/h4-6,13H,7-8,10-12H2,1-3H3,(H2,20,23,24)
InChIKeyFCNKKBUEOHQIPS-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 66746741) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID66746741
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nametert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cccc(CS(N)(=O)=O)c2C#N)C1
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)26-17(22)21-8-7-13(10-21)11-25-16-6-4-5-14(15(16)9-19)12-27(20,23)24/h4-6,13H,7-8,10-12H2,1-3H3,(H2,20,23,24)
InChIKeyFCNKKBUEOHQIPS-UHFFFAOYSA-N
XLogP1.98
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 66746741) is tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cccc(CS(N)(=O)=O)c2C#N)C1.
What is the InChIKey of tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FCNKKBUEOHQIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-18(2,3)26-17(22)21-8-7-13(10-21)11-25-16-6-4-5-14(15(16)9-19)12-27(20,23)24/h4-6,13H,7-8,10-12H2,1-3H3,(H2,20,23,24).
What are the key properties of tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66746741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).