N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide

C13H27N3O2S — CID 109452221

IUPACN',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide
SMILESC/N=C(\NCCCS(C)(=O)=O)N1CC(C)(C)C1(C)C
InChIInChI=1S/C13H27N3O2S/c1-12(2)10-16(13(12,3)4)11(14-5)15-8-7-9-19(6,17)18/h7-10H2,1-6H3,(H,14,15)
InChIKeyLVZQBVHXMZEEJZ-UHFFFAOYSA-N
MW289.45 g/mol
LogP1.12
Rot. Bonds4

About N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide

N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide (PubChem CID 109452221) has the molecular formula C13H27N3O2S and a molecular weight of 289.45 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide.

Molecular Properties

Compound NameN',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide
PubChem CID109452221
Molecular FormulaC13H27N3O2S
Molecular Weight289.45 g/mol
Exact Mass289.18
IUPAC NameN',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide
SMILESC/N=C(\NCCCS(C)(=O)=O)N1CC(C)(C)C1(C)C
InChIInChI=1S/C13H27N3O2S/c1-12(2)10-16(13(12,3)4)11(14-5)15-8-7-9-19(6,17)18/h7-10H2,1-6H3,(H,14,15)
InChIKeyLVZQBVHXMZEEJZ-UHFFFAOYSA-N
XLogP1.12
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide?
The IUPAC name of N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide (CID 109452221) is N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide.
What is the SMILES notation for N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide?
The canonical SMILES for N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide is C/N=C(\NCCCS(C)(=O)=O)N1CC(C)(C)C1(C)C.
What is the InChIKey of N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide?
The InChIKey is LVZQBVHXMZEEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-12(2)10-16(13(12,3)4)11(14-5)15-8-7-9-19(6,17)18/h7-10H2,1-6H3,(H,14,15).
What are the key properties of N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide?
N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide has a molecular weight of 289.45 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2,3,3-pentamethyl-N-(3-methylsulfonylpropyl)azetidine-1-carboximidamide is sourced from PubChem (CID 109452221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).