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

C22H23BrClN2O3S- — CID 53347420

IUPAC4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride
SMILESNS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1.[Cl-]
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/p-1
InChIKeyJEAOCMOUPOMLIK-UHFFFAOYSA-M
MW510.86 g/mol
LogP1.01
Rot. Bonds9

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

4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride (PubChem CID 53347420) has the molecular formula C22H23BrClN2O3S- and a molecular weight of 510.86 g/mol. Its IUPAC name is 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride.

Molecular Properties

Compound Name4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride
PubChem CID53347420
Molecular FormulaC22H23BrClN2O3S-
Molecular Weight510.86 g/mol
Exact Mass509.03
IUPAC Name4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride
SMILESNS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1.[Cl-]
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/p-1
InChIKeyJEAOCMOUPOMLIK-UHFFFAOYSA-M
XLogP1.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.86
LogP ≤ 51.01
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

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
2-[4-bromo-2-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17053803
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
4-[2-[(5-bromo-2,3-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227830
4-[2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294144
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208055
[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 2712305
4-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17158026
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride?
The IUPAC name of 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride (CID 53347420) is 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride.
What is the SMILES notation for 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride?
The canonical SMILES for 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride is NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1.[Cl-].
What is the InChIKey of 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride?
The InChIKey is JEAOCMOUPOMLIK-UHFFFAOYSA-M. 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/p-1.
What are the key properties of 4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride?
4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride has a molecular weight of 510.86 g/mol, XLogP of 1.01, 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 chloride is sourced from PubChem (CID 53347420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).