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

C24H28ClFN2O4S — CID 17212595

IUPAC4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F.Cl
InChIInChI=1S/C24H27FN2O4S.ClH/c1-2-30-23-9-5-7-19(24(23)31-17-20-6-3-4-8-22(20)25)16-27-15-14-18-10-12-21(13-11-18)32(26,28)29;/h3-13,27H,2,14-17H2,1H3,(H2,26,28,29);1H
InChIKeyVUCCFBNYXLUKTK-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.20
Rot. Bonds11

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

4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 17212595) has the molecular formula C24H28ClFN2O4S and a molecular weight of 495.02 g/mol. Its IUPAC name is 4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID17212595
Molecular FormulaC24H28ClFN2O4S
Molecular Weight495.02 g/mol
Exact Mass494.14
IUPAC Name4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F.Cl
InChIInChI=1S/C24H27FN2O4S.ClH/c1-2-30-23-9-5-7-19(24(23)31-17-20-6-3-4-8-22(20)25)16-27-15-14-18-10-12-21(13-11-18)32(26,28)29;/h3-13,27H,2,14-17H2,1H3,(H2,26,28,29);1H
InChIKeyVUCCFBNYXLUKTK-UHFFFAOYSA-N
XLogP4.20
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.20
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

4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 17212596
4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17212731
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17212733
4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66536443
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17212617
2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208783
1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17216203
2-(2,4-dichlorophenyl)-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17209966
4-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66531710
4-[2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292945
3-butoxy-N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 17207951
4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17293037

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 17212595) is 4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is CCOc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F.Cl.
What is the InChIKey of 4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is VUCCFBNYXLUKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S.ClH/c1-2-30-23-9-5-7-19(24(23)31-17-20-6-3-4-8-22(20)25)16-27-15-14-18-10-12-21(13-11-18)32(26,28)29;/h3-13,27H,2,14-17H2,1H3,(H2,26,28,29);1H.
What are the key properties of 4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 17212595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).