4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide

C24H27BrN2O4S — CID 66536287

IUPAC4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Br)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H27BrN2O4S/c1-17-3-5-19(6-4-17)16-31-24-21(22(25)11-12-23(24)30-2)15-27-14-13-18-7-9-20(10-8-18)32(26,28)29/h3-12,27H,13-16H2,1-2H3,(H2,26,28,29)
InChIKeyWTMNACZNOXEUMJ-UHFFFAOYSA-N
MW519.46 g/mol
LogP4.32
Rot. Bonds10

About 4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide

4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide (PubChem CID 66536287) has the molecular formula C24H27BrN2O4S and a molecular weight of 519.46 g/mol. Its IUPAC name is 4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
PubChem CID66536287
Molecular FormulaC24H27BrN2O4S
Molecular Weight519.46 g/mol
Exact Mass518.09
IUPAC Name4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Br)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H27BrN2O4S/c1-17-3-5-19(6-4-17)16-31-24-21(22(25)11-12-23(24)30-2)15-27-14-13-18-7-9-20(10-8-18)32(26,28)29/h3-12,27H,13-16H2,1-2H3,(H2,26,28,29)
InChIKeyWTMNACZNOXEUMJ-UHFFFAOYSA-N
XLogP4.32
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 54.32
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-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 66536443
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538543
4-[2-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17055605
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 66535896
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66536256
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535859
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine
CID 66538545
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66536682
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66536633
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol
CID 66536345
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine
CID 66536208
2-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol
CID 66536094

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide (CID 66536287) is 4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide is COc1ccc(Br)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(C)cc1.
What is the InChIKey of 4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is WTMNACZNOXEUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O4S/c1-17-3-5-19(6-4-17)16-31-24-21(22(25)11-12-23(24)30-2)15-27-14-13-18-7-9-20(10-8-18)32(26,28)29/h3-12,27H,13-16H2,1-2H3,(H2,26,28,29).
What are the key properties of 4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide?
4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 519.46 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 66536287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).