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

C12H16ClN3O4S — CID 45262353

IUPAC2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride
SMILESCc1cn(-c2cccc(OCCOS(N)(=O)=O)c2)cn1.Cl
InChIInChI=1S/C12H15N3O4S.ClH/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);1H
InChIKeyXFVROXHUGHFACB-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.20
Rot. Bonds6

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

2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride (PubChem CID 45262353) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride.

Molecular Properties

Compound Name2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride
PubChem CID45262353
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride
SMILESCc1cn(-c2cccc(OCCOS(N)(=O)=O)c2)cn1.Cl
InChIInChI=1S/C12H15N3O4S.ClH/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);1H
InChIKeyXFVROXHUGHFACB-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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Related Compounds

1-(4-Butoxy-phenyl)-1H-imidazole
CID 11321889
1-[3-(1H-imidazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 2910461
Ahr 16329
CID 192270
Sulfamic acid 2-(4-imidazol-1-yl-phenoxy)-ethyl ester; hydrochloride
CID 192271
[6-(4-Imidazol-1-yl-phenoxy)-hexyl]-dimethyl-amine
CID 10108128
1-(4-Butoxy-phenyl)-2-methyl-1H-imidazole
CID 11148936
1-(4-Butoxy-phenyl)-4-methyl-1H-imidazole
CID 11172276
1-(4-Butoxy-phenyl)-5-methyl-1H-imidazole
CID 11368215
N-(1H-imidazol-5-ylmethyl)-3-methoxy-N-propan-2-ylaniline
CID 24947139
1-(3,4-Dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 25015755
1-(3,4-Dimethoxyphenyl)-3-(3-(5-methyl-1H-imidazol-1-yl)propyl)thiourea
CID 25022550
(3-(5-Methyl-1H-imidazol-1-yl)propyl)-2-cyano-3-(2,3-dihydrobenzo[b][1,4]dioxin-7-yl)guanidine
CID 25054713

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride?
The IUPAC name of 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride (CID 45262353) is 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride.
What is the SMILES notation for 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride?
The canonical SMILES for 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride is Cc1cn(-c2cccc(OCCOS(N)(=O)=O)c2)cn1.Cl.
What is the InChIKey of 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride?
The InChIKey is XFVROXHUGHFACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S.ClH/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);1H.
What are the key properties of 2-[3-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride?
2-[3-(4-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-(4-methylimidazol-1-yl)phenoxy]ethyl sulfamate;hydrochloride is sourced from PubChem (CID 45262353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).