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

C24H28Cl2N2O4S — CID 17212731

IUPAC4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C24H27ClN2O4S.ClH/c1-2-30-23-5-3-4-20(24(23)31-17-19-6-10-21(25)11-7-19)16-27-15-14-18-8-12-22(13-9-18)32(26,28)29;/h3-13,27H,2,14-17H2,1H3,(H2,26,28,29);1H
InChIKeyDUXCKHVVUDZWIE-UHFFFAOYSA-N
MW511.47 g/mol
LogP4.72
Rot. Bonds11

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

4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 17212731) has the molecular formula C24H28Cl2N2O4S and a molecular weight of 511.47 g/mol. Its IUPAC name is 4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID17212731
Molecular FormulaC24H28Cl2N2O4S
Molecular Weight511.47 g/mol
Exact Mass510.11
IUPAC Name4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C24H27ClN2O4S.ClH/c1-2-30-23-5-3-4-20(24(23)31-17-19-6-10-21(25)11-7-19)16-27-15-14-18-8-12-22(13-9-18)32(26,28)29;/h3-13,27H,2,14-17H2,1H3,(H2,26,28,29);1H
InChIKeyDUXCKHVVUDZWIE-UHFFFAOYSA-N
XLogP4.72
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 54.72
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-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208783
4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17212595
4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 17212596
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17212733
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17206149
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17216237
2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208415
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 17206174
4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17293037
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 17212716
4-[2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292545
4-[2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294143

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 17212731) is 4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is CCOc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of 4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is DUXCKHVVUDZWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S.ClH/c1-2-30-23-5-3-4-20(24(23)31-17-19-6-10-21(25)11-7-19)16-27-15-14-18-8-12-22(13-9-18)32(26,28)29;/h3-13,27H,2,14-17H2,1H3,(H2,26,28,29);1H.
What are the key properties of 4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 511.47 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 17212731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).