N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide

C11H22N2O5S — CID 71785463

IUPACN-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCCOC(CNC(=O)C1CN(S(C)(=O)=O)C1)OCC
InChIInChI=1S/C11H22N2O5S/c1-4-17-10(18-5-2)6-12-11(14)9-7-13(8-9)19(3,15)16/h9-10H,4-8H2,1-3H3,(H,12,14)
InChIKeyZTYPCVFMPFVSJH-UHFFFAOYSA-N
MW294.37 g/mol
LogP-0.61
Rot. Bonds8

About N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide

N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 71785463) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide
PubChem CID71785463
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC NameN-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide
SMILESCCOC(CNC(=O)C1CN(S(C)(=O)=O)C1)OCC
InChIInChI=1S/C11H22N2O5S/c1-4-17-10(18-5-2)6-12-11(14)9-7-13(8-9)19(3,15)16/h9-10H,4-8H2,1-3H3,(H,12,14)
InChIKeyZTYPCVFMPFVSJH-UHFFFAOYSA-N
XLogP-0.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide (CID 71785463) is N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide is CCOC(CNC(=O)C1CN(S(C)(=O)=O)C1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is ZTYPCVFMPFVSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-4-17-10(18-5-2)6-12-11(14)9-7-13(8-9)19(3,15)16/h9-10H,4-8H2,1-3H3,(H,12,14).
What are the key properties of N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide?
N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 294.37 g/mol, XLogP of -0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 71785463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).