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

C18H25N3O5S — CID 66748141

IUPACbutyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(COc2cccc(CS(N)(=O)=O)c2C#N)C1
InChIInChI=1S/C18H25N3O5S/c1-2-3-9-25-18(22)21-8-7-14(11-21)12-26-17-6-4-5-15(16(17)10-19)13-27(20,23)24/h4-6,14H,2-3,7-9,11-13H2,1H3,(H2,20,23,24)
InChIKeyIINUFTNNEWHHFD-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.98
Rot. Bonds8

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

butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 66748141) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID66748141
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Namebutyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(COc2cccc(CS(N)(=O)=O)c2C#N)C1
InChIInChI=1S/C18H25N3O5S/c1-2-3-9-25-18(22)21-8-7-14(11-21)12-26-17-6-4-5-15(16(17)10-19)13-27(20,23)24/h4-6,14H,2-3,7-9,11-13H2,1H3,(H2,20,23,24)
InChIKeyIINUFTNNEWHHFD-UHFFFAOYSA-N
XLogP1.98
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 66748141) is butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC(COc2cccc(CS(N)(=O)=O)c2C#N)C1.
What is the InChIKey of butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is IINUFTNNEWHHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-2-3-9-25-18(22)21-8-7-14(11-21)12-26-17-6-4-5-15(16(17)10-19)13-27(20,23)24/h4-6,14H,2-3,7-9,11-13H2,1H3,(H2,20,23,24).
What are the key properties of butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[2-cyano-3-(sulfamoylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66748141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).