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

C24H28Cl2N2O4S — CID 17055605

IUPAC4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C24H27ClN2O4S.ClH/c1-17-3-5-19(6-4-17)16-31-24-22(25)13-20(14-23(24)30-2)15-27-12-11-18-7-9-21(10-8-18)32(26,28)29;/h3-10,13-14,27H,11-12,15-16H2,1-2H3,(H2,26,28,29);1H
InChIKeyULYLNUMRNZOPQE-UHFFFAOYSA-N
MW511.47 g/mol
LogP4.64
Rot. Bonds10

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

4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 17055605) has the molecular formula C24H28Cl2N2O4S and a molecular weight of 511.47 g/mol. Its IUPAC name is 4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID17055605
Molecular FormulaC24H28Cl2N2O4S
Molecular Weight511.47 g/mol
Exact Mass510.11
IUPAC Name4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C24H27ClN2O4S.ClH/c1-17-3-5-19(6-4-17)16-31-24-22(25)13-20(14-23(24)30-2)15-27-12-11-18-7-9-21(10-8-18)32(26,28)29;/h3-10,13-14,27H,11-12,15-16H2,1-2H3,(H2,26,28,29);1H
InChIKeyULYLNUMRNZOPQE-UHFFFAOYSA-N
XLogP4.64
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 54.64
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-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17293037
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055581
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17055649
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17055583
4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 66536287
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17293099
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723997
2-[2-chloro-6-ethoxy-4-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
CID 4718653
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207465
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055614
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17055552
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 17055605) is 4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(C)cc1.Cl.
What is the InChIKey of 4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is ULYLNUMRNZOPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S.ClH/c1-17-3-5-19(6-4-17)16-31-24-22(25)13-20(14-23(24)30-2)15-27-12-11-18-7-9-21(10-8-18)32(26,28)29;/h3-10,13-14,27H,11-12,15-16H2,1-2H3,(H2,26,28,29);1H.
What are the key properties of 4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 511.47 g/mol, XLogP of 4.64, 10 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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 17055605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).