4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride

C17H21Br2ClN2O3S — CID 17294144

IUPAC4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1c(Br)cc(Br)cc1CNCCc1ccc(S(N)(=O)=O)cc1.Cl
InChIInChI=1S/C17H20Br2N2O3S.ClH/c1-2-24-17-13(9-14(18)10-16(17)19)11-21-8-7-12-3-5-15(6-4-12)25(20,22)23;/h3-6,9-10,21H,2,7-8,11H2,1H3,(H2,20,22,23);1H
InChIKeyFOIJGWUYRWMPPI-UHFFFAOYSA-N
MW528.69 g/mol
LogP4.01
Rot. Bonds8

About 4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride

4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 17294144) has the molecular formula C17H21Br2ClN2O3S and a molecular weight of 528.69 g/mol. Its IUPAC name is 4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID17294144
Molecular FormulaC17H21Br2ClN2O3S
Molecular Weight528.69 g/mol
Exact Mass525.93
IUPAC Name4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCCOc1c(Br)cc(Br)cc1CNCCc1ccc(S(N)(=O)=O)cc1.Cl
InChIInChI=1S/C17H20Br2N2O3S.ClH/c1-2-24-17-13(9-14(18)10-16(17)19)11-21-8-7-12-3-5-15(6-4-12)25(20,22)23;/h3-6,9-10,21H,2,7-8,11H2,1H3,(H2,20,22,23);1H
InChIKeyFOIJGWUYRWMPPI-UHFFFAOYSA-N
XLogP4.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.69
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(3,5-dichloro-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294143
4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227830
4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17158026
4-[2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292945
2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17053803
4-[2-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 66532444
4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride
CID 53347420
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 60658348
2-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]ethanamine
CID 106042186
4-[2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17212731
4-[2-[(3-ethoxy-4-propoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227542
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 17294144) is 4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride is CCOc1c(Br)cc(Br)cc1CNCCc1ccc(S(N)(=O)=O)cc1.Cl.
What is the InChIKey of 4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is FOIJGWUYRWMPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2N2O3S.ClH/c1-2-24-17-13(9-14(18)10-16(17)19)11-21-8-7-12-3-5-15(6-4-12)25(20,22)23;/h3-6,9-10,21H,2,7-8,11H2,1H3,(H2,20,22,23);1H.
What are the key properties of 4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 528.69 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 17294144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).