2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

C17H22N2O4S — CID 7858155

IUPAC2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)COc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O4S/c1-13(2)10-19(15-7-8-24(21,22)12-15)17(20)11-23-16-5-3-14(9-18)4-6-16/h3-6,13,15H,7-8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyZBVZQCCUZLBVMC-HNNXBMFYSA-N
MW350.44 g/mol
LogP1.61
Rot. Bonds6

About 2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (PubChem CID 7858155) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
PubChem CID7858155
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)COc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O4S/c1-13(2)10-19(15-7-8-24(21,22)12-15)17(20)11-23-16-5-3-14(9-18)4-6-16/h3-6,13,15H,7-8,10-12H2,1-2H3/t15-/m0/s1
InChIKeyZBVZQCCUZLBVMC-HNNXBMFYSA-N
XLogP1.61
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (CID 7858155) is 2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is CC(C)CN(C(=O)COc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is ZBVZQCCUZLBVMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-13(2)10-19(15-7-8-24(21,22)12-15)17(20)11-23-16-5-3-14(9-18)4-6-16/h3-6,13,15H,7-8,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 350.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 7858155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).