2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate

C13H17N3O4S — CID 54128900

IUPAC2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)OCCOc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H17N3O4S/c1-15(2)21(17,18)20-10-9-19-13-5-3-12(4-6-13)16-8-7-14-11-16/h3-8,11H,9-10H2,1-2H3
InChIKeyNSXKXORGABLUAP-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.07
Rot. Bonds7

About 2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate

2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate (PubChem CID 54128900) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate.

Molecular Properties

Compound Name2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate
PubChem CID54128900
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)OCCOc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H17N3O4S/c1-15(2)21(17,18)20-10-9-19-13-5-3-12(4-6-13)16-8-7-14-11-16/h3-8,11H,9-10H2,1-2H3
InChIKeyNSXKXORGABLUAP-UHFFFAOYSA-N
XLogP1.07
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate?
The IUPAC name of 2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate (CID 54128900) is 2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate.
What is the SMILES notation for 2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate?
The canonical SMILES for 2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate is CN(C)S(=O)(=O)OCCOc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate?
The InChIKey is NSXKXORGABLUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-15(2)21(17,18)20-10-9-19-13-5-3-12(4-6-13)16-8-7-14-11-16/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate?
2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate has a molecular weight of 311.36 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazol-1-ylphenoxy)ethyl N,N-dimethylsulfamate is sourced from PubChem (CID 54128900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).