4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide

C22H18BrN3O3S — CID 70701368

IUPAC4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1cnc2ccccc2c1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIInChI=1S/C22H18BrN3O3S/c23-17-6-5-16(22(27)12-17)13-24-18-7-9-20(10-8-18)30(28,29)26-19-11-15-3-1-2-4-21(15)25-14-19/h1-12,14,24,26-27H,13H2
InChIKeyHZWOCVNJJLPLBT-UHFFFAOYSA-N
MW484.38 g/mol
LogP5.12
Rot. Bonds6

About 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide

4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide (PubChem CID 70701368) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide
PubChem CID70701368
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC Name4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1cnc2ccccc2c1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIInChI=1S/C22H18BrN3O3S/c23-17-6-5-16(22(27)12-17)13-24-18-7-9-20(10-8-18)30(28,29)26-19-11-15-3-1-2-4-21(15)25-14-19/h1-12,14,24,26-27H,13H2
InChIKeyHZWOCVNJJLPLBT-UHFFFAOYSA-N
XLogP5.12
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide?
The IUPAC name of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide (CID 70701368) is 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide?
The canonical SMILES for 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide is O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(NCc2ccc(Br)cc2O)cc1.
What is the InChIKey of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide?
The InChIKey is HZWOCVNJJLPLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c23-17-6-5-16(22(27)12-17)13-24-18-7-9-20(10-8-18)30(28,29)26-19-11-15-3-1-2-4-21(15)25-14-19/h1-12,14,24,26-27H,13H2.
What are the key properties of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide?
4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide has a molecular weight of 484.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-quinolin-3-ylbenzenesulfonamide is sourced from PubChem (CID 70701368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).