N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride

C11H16ClN3O4S — CID 18789627

IUPACN-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(OCC2=NCCN2)ccc1O.Cl
InChIInChI=1S/C11H15N3O4S.ClH/c1-19(16,17)14-9-6-8(2-3-10(9)15)18-7-11-12-4-5-13-11;/h2-3,6,14-15H,4-5,7H2,1H3,(H,12,13);1H
InChIKeyGUVLNWXELKMPLZ-UHFFFAOYSA-N
MW321.79 g/mol
LogP0.57
Rot. Bonds5

About N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride

N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride (PubChem CID 18789627) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride
PubChem CID18789627
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC NameN-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1cc(OCC2=NCCN2)ccc1O.Cl
InChIInChI=1S/C11H15N3O4S.ClH/c1-19(16,17)14-9-6-8(2-3-10(9)15)18-7-11-12-4-5-13-11;/h2-3,6,14-15H,4-5,7H2,1H3,(H,12,13);1H
InChIKeyGUVLNWXELKMPLZ-UHFFFAOYSA-N
XLogP0.57
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride (CID 18789627) is N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1cc(OCC2=NCCN2)ccc1O.Cl.
What is the InChIKey of N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride?
The InChIKey is GUVLNWXELKMPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S.ClH/c1-19(16,17)14-9-6-8(2-3-10(9)15)18-7-11-12-4-5-13-11;/h2-3,6,14-15H,4-5,7H2,1H3,(H,12,13);1H.
What are the key properties of N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride?
N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride has a molecular weight of 321.79 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,5-dihydro-1H-imidazol-2-ylmethoxy)-2-hydroxyphenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 18789627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).