4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride

C24H27Cl2FN2O4S — CID 17293037

IUPAC4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C24H26ClFN2O4S.ClH/c1-2-31-23-14-19(13-22(25)24(23)32-16-18-3-7-20(26)8-4-18)15-28-12-11-17-5-9-21(10-6-17)33(27,29)30;/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H2,27,29,30);1H
InChIKeyYRIRGSIAZRGAMP-UHFFFAOYSA-N
MW529.46 g/mol
LogP4.86
Rot. Bonds11

About 4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride

4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 17293037) has the molecular formula C24H27Cl2FN2O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is 4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID17293037
Molecular FormulaC24H27Cl2FN2O4S
Molecular Weight529.46 g/mol
Exact Mass528.11
IUPAC Name4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C24H26ClFN2O4S.ClH/c1-2-31-23-14-19(13-22(25)24(23)32-16-18-3-7-20(26)8-4-18)15-28-12-11-17-5-9-21(10-6-17)33(27,29)30;/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H2,27,29,30);1H
InChIKeyYRIRGSIAZRGAMP-UHFFFAOYSA-N
XLogP4.86
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
4-[2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292945
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514
2-[2-chloro-6-ethoxy-4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
CID 4718653
4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17055605
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718935
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290637
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293006

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 17293037) is 4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(F)cc1.Cl.
What is the InChIKey of 4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is YRIRGSIAZRGAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN2O4S.ClH/c1-2-31-23-14-19(13-22(25)24(23)32-16-18-3-7-20(26)8-4-18)15-28-12-11-17-5-9-21(10-6-17)33(27,29)30;/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H2,27,29,30);1H.
What are the key properties of 4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 529.46 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 17293037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).