4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride

C22H24ClFN2O3S — CID 17292932

IUPAC4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(CCNCc2cccc(OCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C22H23FN2O3S.ClH/c23-20-8-4-18(5-9-20)16-28-21-3-1-2-19(14-21)15-25-13-12-17-6-10-22(11-7-17)29(24,26)27;/h1-11,14,25H,12-13,15-16H2,(H2,24,26,27);1H
InChIKeyHNCMQNUUPDZMSN-UHFFFAOYSA-N
MW450.96 g/mol
LogP3.81
Rot. Bonds9

About 4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride

4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 17292932) has the molecular formula C22H24ClFN2O3S and a molecular weight of 450.96 g/mol. Its IUPAC name is 4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID17292932
Molecular FormulaC22H24ClFN2O3S
Molecular Weight450.96 g/mol
Exact Mass450.12
IUPAC Name4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(CCNCc2cccc(OCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C22H23FN2O3S.ClH/c23-20-8-4-18(5-9-20)16-28-21-3-1-2-19(14-21)15-25-13-12-17-6-10-22(11-7-17)29(24,26)27;/h1-11,14,25H,12-13,15-16H2,(H2,24,26,27);1H
InChIKeyHNCMQNUUPDZMSN-UHFFFAOYSA-N
XLogP3.81
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292837
2-(4-chlorophenyl)-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 17208490
2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol;hydrochloride
CID 2950906
4-[2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292545
2-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295166
4-[2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292945
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17055075
4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17293037
4-[(4-fluorophenyl)methoxy]benzenesulfonamide
CID 43342474
2-(cyclohexen-1-yl)-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 17210091
4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294132
4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride
CID 139963149

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 17292932) is 4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is Cl.NS(=O)(=O)c1ccc(CCNCc2cccc(OCc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is HNCMQNUUPDZMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S.ClH/c23-20-8-4-18(5-9-20)16-28-21-3-1-2-19(14-21)15-25-13-12-17-6-10-22(11-7-17)29(24,26)27;/h1-11,14,25H,12-13,15-16H2,(H2,24,26,27);1H.
What are the key properties of 4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 450.96 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 17292932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).