4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride

C22H24BrClN2O3S — CID 2966555

IUPAC4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C22H23BrN2O3S.ClH/c23-20-8-11-22(28-16-18-4-2-1-3-5-18)19(14-20)15-25-13-12-17-6-9-21(10-7-17)29(24,26)27;/h1-11,14,25H,12-13,15-16H2,(H2,24,26,27);1H
InChIKeyJEAOCMOUPOMLIK-UHFFFAOYSA-N
MW511.87 g/mol
LogP4.43
Rot. Bonds9

About 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride

4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride (PubChem CID 2966555) has the molecular formula C22H24BrClN2O3S and a molecular weight of 511.87 g/mol. Its IUPAC name is 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
PubChem CID2966555
Molecular FormulaC22H24BrClN2O3S
Molecular Weight511.87 g/mol
Exact Mass510.04
IUPAC Name4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C22H23BrN2O3S.ClH/c23-20-8-11-22(28-16-18-4-2-1-3-5-18)19(14-20)15-25-13-12-17-6-9-21(10-7-17)29(24,26)27;/h1-11,14,25H,12-13,15-16H2,(H2,24,26,27);1H
InChIKeyJEAOCMOUPOMLIK-UHFFFAOYSA-N
XLogP4.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.87
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride (CID 2966555) is 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride is Cl.NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1.
What is the InChIKey of 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
The InChIKey is JEAOCMOUPOMLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3S.ClH/c23-20-8-11-22(28-16-18-4-2-1-3-5-18)19(14-20)15-25-13-12-17-6-9-21(10-7-17)29(24,26)27;/h1-11,14,25H,12-13,15-16H2,(H2,24,26,27);1H.
What are the key properties of 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride?
4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride has a molecular weight of 511.87 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 2966555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).