4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride

C24H27Cl3N2O4S — CID 17292800

IUPAC4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C24H26Cl2N2O4S.ClH/c1-2-31-24-13-18(5-10-23(24)32-16-19-6-7-20(25)14-22(19)26)15-28-12-11-17-3-8-21(9-4-17)33(27,29)30;/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H2,27,29,30);1H
InChIKeyGXNNXKHQFVASQX-UHFFFAOYSA-N
MW545.92 g/mol
LogP5.37
Rot. Bonds11

About 4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride

4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 17292800) has the molecular formula C24H27Cl3N2O4S and a molecular weight of 545.92 g/mol. Its IUPAC name is 4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID17292800
Molecular FormulaC24H27Cl3N2O4S
Molecular Weight545.92 g/mol
Exact Mass544.08
IUPAC Name4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C24H26Cl2N2O4S.ClH/c1-2-31-24-13-18(5-10-23(24)32-16-19-6-7-20(25)14-22(19)26)15-28-12-11-17-3-8-21(9-4-17)33(27,29)30;/h3-10,13-14,28H,2,11-12,15-16H2,1H3,(H2,27,29,30);1H
InChIKeyGXNNXKHQFVASQX-UHFFFAOYSA-N
XLogP5.37
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.92
LogP ≤ 55.37
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

2-(4-chlorophenyl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208457
4-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4718398
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718408
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17290984
4-[2-[(3-ethoxy-4-propoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227542
4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17158026
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 4716899
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207224
4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 66532444
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215005
4-[2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294143
4-[2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66531710

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 17292800) is 4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of 4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is GXNNXKHQFVASQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4S.ClH/c1-2-31-24-13-18(5-10-23(24)32-16-19-6-7-20(25)14-22(19)26)15-28-12-11-17-3-8-21(9-4-17)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-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 545.92 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 17292800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).