2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate

C12H15N3O4S — CID 10469900

IUPAC2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate
SMILESCc1cn(-c2cccc(OCCOS(N)(=O)=O)c2)cn1
InChIInChI=1S/C12H15N3O4S/c1-10-8-15(9-14-10)11-3-2-4-12(7-11)18-5-6-19-20(13,16)17/h2-4,7-9H,5-6H2,1H3,(H2,13,16,17)
InChIKeyCBBPZVTXBFRQPD-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.78
Rot. Bonds6

About 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate

2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate (PubChem CID 10469900) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate.

Molecular Properties

Compound Name2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate
PubChem CID10469900
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate
SMILESCc1cn(-c2cccc(OCCOS(N)(=O)=O)c2)cn1
InChIInChI=1S/C12H15N3O4S/c1-10-8-15(9-14-10)11-3-2-4-12(7-11)18-5-6-19-20(13,16)17/h2-4,7-9H,5-6H2,1H3,(H2,13,16,17)
InChIKeyCBBPZVTXBFRQPD-UHFFFAOYSA-N
XLogP0.78
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
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-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate?
The IUPAC name of 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate (CID 10469900) is 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate.
What is the SMILES notation for 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate?
The canonical SMILES for 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate is Cc1cn(-c2cccc(OCCOS(N)(=O)=O)c2)cn1.
What is the InChIKey of 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate?
The InChIKey is CBBPZVTXBFRQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-10-8-15(9-14-10)11-3-2-4-12(7-11)18-5-6-19-20(13,16)17/h2-4,7-9H,5-6H2,1H3,(H2,13,16,17).
What are the key properties of 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate?
2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate has a molecular weight of 297.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate is sourced from PubChem (CID 10469900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).