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

C12H16ClN3O4S — CID 45265627

IUPAC2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride
SMILESCc1nccn1-c1cccc(OCCOS(N)(=O)=O)c1.Cl
InChIInChI=1S/C12H15N3O4S.ClH/c1-10-14-5-6-15(10)11-3-2-4-12(9-11)18-7-8-19-20(13,16)17;/h2-6,9H,7-8H2,1H3,(H2,13,16,17);1H
InChIKeyJHSOKBWYFSCABQ-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.20
Rot. Bonds6

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

2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride (PubChem CID 45265627) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride
PubChem CID45265627
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride
SMILESCc1nccn1-c1cccc(OCCOS(N)(=O)=O)c1.Cl
InChIInChI=1S/C12H15N3O4S.ClH/c1-10-14-5-6-15(10)11-3-2-4-12(9-11)18-7-8-19-20(13,16)17;/h2-6,9H,7-8H2,1H3,(H2,13,16,17);1H
InChIKeyJHSOKBWYFSCABQ-UHFFFAOYSA-N
XLogP1.20
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.20
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-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride?
The IUPAC name of 2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride (CID 45265627) is 2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride.
What is the SMILES notation for 2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride?
The canonical SMILES for 2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride is Cc1nccn1-c1cccc(OCCOS(N)(=O)=O)c1.Cl.
What is the InChIKey of 2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride?
The InChIKey is JHSOKBWYFSCABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S.ClH/c1-10-14-5-6-15(10)11-3-2-4-12(9-11)18-7-8-19-20(13,16)17;/h2-6,9H,7-8H2,1H3,(H2,13,16,17);1H.
What are the key properties of 2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride?
2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride has a molecular weight of 333.80 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride is sourced from PubChem (CID 45265627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).