4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide

C23H24BrFN2O4S — CID 66536443

IUPAC4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Br)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F
InChIInChI=1S/C23H24BrFN2O4S/c1-30-22-11-10-20(24)19(23(22)31-15-17-4-2-3-5-21(17)25)14-27-13-12-16-6-8-18(9-7-16)32(26,28)29/h2-11,27H,12-15H2,1H3,(H2,26,28,29)
InChIKeyHFAFRGMEGFUUHP-UHFFFAOYSA-N
MW523.42 g/mol
LogP4.16
Rot. Bonds10

About 4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide

4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide (PubChem CID 66536443) has the molecular formula C23H24BrFN2O4S and a molecular weight of 523.42 g/mol. Its IUPAC name is 4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
PubChem CID66536443
Molecular FormulaC23H24BrFN2O4S
Molecular Weight523.42 g/mol
Exact Mass522.06
IUPAC Name4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(Br)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F
InChIInChI=1S/C23H24BrFN2O4S/c1-30-22-11-10-20(24)19(23(22)31-15-17-4-2-3-5-21(17)25)14-27-13-12-16-6-8-18(9-7-16)32(26,28)29/h2-11,27H,12-15H2,1H3,(H2,26,28,29)
InChIKeyHFAFRGMEGFUUHP-UHFFFAOYSA-N
XLogP4.16
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 54.16
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-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 66536287
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 66535982
4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 17212596
4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536445
4-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17212595
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66536633
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 66535896
2-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66538456
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538604
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66536383
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4719664

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide (CID 66536443) is 4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide is COc1ccc(Br)c(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccccc1F.
What is the InChIKey of 4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is HFAFRGMEGFUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrFN2O4S/c1-30-22-11-10-20(24)19(23(22)31-15-17-4-2-3-5-21(17)25)14-27-13-12-16-6-8-18(9-7-16)32(26,28)29/h2-11,27H,12-15H2,1H3,(H2,26,28,29).
What are the key properties of 4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
4-[2-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 523.42 g/mol, XLogP of 4.16, 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-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 66536443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).