N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride

C21H26ClFN4O3S — CID 141331524

IUPACN-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)NCCOc2cc(C(CN)Cc3ccccc3)ccc2F)c1
InChIInChI=1S/C21H25FN4O3S.ClH/c1-26-14-21(24-15-26)30(27,28)25-9-10-29-20-12-17(7-8-19(20)22)18(13-23)11-16-5-3-2-4-6-16;/h2-8,12,14-15,18,25H,9-11,13,23H2,1H3;1H
InChIKeyJSNCKLHDOSSNES-UHFFFAOYSA-N
MW468.98 g/mol
LogP2.62
Rot. Bonds10

About N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride

N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride (PubChem CID 141331524) has the molecular formula C21H26ClFN4O3S and a molecular weight of 468.98 g/mol. Its IUPAC name is N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
PubChem CID141331524
Molecular FormulaC21H26ClFN4O3S
Molecular Weight468.98 g/mol
Exact Mass468.14
IUPAC NameN-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)NCCOc2cc(C(CN)Cc3ccccc3)ccc2F)c1
InChIInChI=1S/C21H25FN4O3S.ClH/c1-26-14-21(24-15-26)30(27,28)25-9-10-29-20-12-17(7-8-19(20)22)18(13-23)11-16-5-3-2-4-6-16;/h2-8,12,14-15,18,25H,9-11,13,23H2,1H3;1H
InChIKeyJSNCKLHDOSSNES-UHFFFAOYSA-N
XLogP2.62
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
The IUPAC name of N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride (CID 141331524) is N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride is Cl.Cn1cnc(S(=O)(=O)NCCOc2cc(C(CN)Cc3ccccc3)ccc2F)c1.
What is the InChIKey of N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
The InChIKey is JSNCKLHDOSSNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S.ClH/c1-26-14-21(24-15-26)30(27,28)25-9-10-29-20-12-17(7-8-19(20)22)18(13-23)11-16-5-3-2-4-6-16;/h2-8,12,14-15,18,25H,9-11,13,23H2,1H3;1H.
What are the key properties of N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride?
N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride has a molecular weight of 468.98 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylimidazole-4-sulfonamide;hydrochloride is sourced from PubChem (CID 141331524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).