[1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate

C18H25N3O5S — CID 140687138

IUPAC[1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate
SMILESCC(C)(C)C(OC(=O)N1CCCC1)Oc1cccc(CS(N)(=O)=O)c1C#N
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)16(26-17(22)21-9-4-5-10-21)25-15-8-6-7-13(14(15)11-19)12-27(20,23)24/h6-8,16H,4-5,9-10,12H2,1-3H3,(H2,20,23,24)
InChIKeyHLAFVSMJLXCRTP-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.33
Rot. Bonds5

About [1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate

[1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate (PubChem CID 140687138) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is [1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate
PubChem CID140687138
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name[1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate
SMILESCC(C)(C)C(OC(=O)N1CCCC1)Oc1cccc(CS(N)(=O)=O)c1C#N
InChIInChI=1S/C18H25N3O5S/c1-18(2,3)16(26-17(22)21-9-4-5-10-21)25-15-8-6-7-13(14(15)11-19)12-27(20,23)24/h6-8,16H,4-5,9-10,12H2,1-3H3,(H2,20,23,24)
InChIKeyHLAFVSMJLXCRTP-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate?
The IUPAC name of [1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate (CID 140687138) is [1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate is CC(C)(C)C(OC(=O)N1CCCC1)Oc1cccc(CS(N)(=O)=O)c1C#N.
What is the InChIKey of [1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate?
The InChIKey is HLAFVSMJLXCRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-18(2,3)16(26-17(22)21-9-4-5-10-21)25-15-8-6-7-13(14(15)11-19)12-27(20,23)24/h6-8,16H,4-5,9-10,12H2,1-3H3,(H2,20,23,24).
What are the key properties of [1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate?
[1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyano-3-(sulfamoylmethyl)phenoxy]-2,2-dimethylpropyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 140687138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).