N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide

C17H29NO6S — CID 162202640

IUPACN-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCCOCCOC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C17H29NO6S/c1-4-17(2,3)16(19)18-5-6-22-7-8-23-14-11-9-12-13(10-11)25(20,21)24-15(12)14/h11-15H,4-10H2,1-3H3,(H,18,19)
InChIKeyWESAYWLUSSNMCK-UHFFFAOYSA-N
MW375.49 g/mol
LogP1.08
Rot. Bonds9

About N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide

N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide (PubChem CID 162202640) has the molecular formula C17H29NO6S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide
PubChem CID162202640
Molecular FormulaC17H29NO6S
Molecular Weight375.49 g/mol
Exact Mass375.17
IUPAC NameN-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide
SMILESCCC(C)(C)C(=O)NCCOCCOC1C2CC3C1OS(=O)(=O)C3C2
InChIInChI=1S/C17H29NO6S/c1-4-17(2,3)16(19)18-5-6-22-7-8-23-14-11-9-12-13(10-11)25(20,21)24-15(12)14/h11-15H,4-10H2,1-3H3,(H,18,19)
InChIKeyWESAYWLUSSNMCK-UHFFFAOYSA-N
XLogP1.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide?
The IUPAC name of N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide (CID 162202640) is N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide.
What is the SMILES notation for N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide?
The canonical SMILES for N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide is CCC(C)(C)C(=O)NCCOCCOC1C2CC3C1OS(=O)(=O)C3C2.
What is the InChIKey of N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide?
The InChIKey is WESAYWLUSSNMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6S/c1-4-17(2,3)16(19)18-5-6-22-7-8-23-14-11-9-12-13(10-11)25(20,21)24-15(12)14/h11-15H,4-10H2,1-3H3,(H,18,19).
What are the key properties of N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide?
N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide has a molecular weight of 375.49 g/mol, XLogP of 1.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 162202640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).