N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C23H22BrClFN5OS — CID 17333264

IUPACN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Fc1ccccc1COc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C23H21BrFN5OS.ClH/c24-19-10-11-22(31-16-17-6-4-5-9-21(17)25)18(14-19)15-26-12-13-32-23-27-28-29-30(23)20-7-2-1-3-8-20;/h1-11,14,26H,12-13,15-16H2;1H
InChIKeyXVAILTNMXZIJKE-UHFFFAOYSA-N
MW550.89 g/mol
LogP5.45
Rot. Bonds10

About N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17333264) has the molecular formula C23H22BrClFN5OS and a molecular weight of 550.89 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17333264
Molecular FormulaC23H22BrClFN5OS
Molecular Weight550.89 g/mol
Exact Mass549.04
IUPAC NameN-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Fc1ccccc1COc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C23H21BrFN5OS.ClH/c24-19-10-11-22(31-16-17-6-4-5-9-21(17)25)18(14-19)15-26-12-13-32-23-27-28-29-30(23)20-7-2-1-3-8-20;/h1-11,14,26H,12-13,15-16H2;1H
InChIKeyXVAILTNMXZIJKE-UHFFFAOYSA-N
XLogP5.45
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.89
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724734
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725364
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725098
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333591
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333639
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725368
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718565
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66534474
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66531637
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333307

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17333264) is N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is Cl.Fc1ccccc1COc1ccc(Br)cc1CNCCSc1nnnn1-c1ccccc1.
What is the InChIKey of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is XVAILTNMXZIJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5OS.ClH/c24-19-10-11-22(31-16-17-6-4-5-9-21(17)25)18(14-19)15-26-12-13-32-23-27-28-29-30(23)20-7-2-1-3-8-20;/h1-11,14,26H,12-13,15-16H2;1H.
What are the key properties of N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 550.89 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17333264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).