4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide

C25H21BrN2O3S — CID 70701361

IUPAC4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIInChI=1S/C25H21BrN2O3S/c26-21-9-6-20(25(29)16-21)17-27-22-12-14-24(15-13-22)32(30,31)28-23-10-7-19(8-11-23)18-4-2-1-3-5-18/h1-16,27-29H,17H2
InChIKeyDYZALBXSPBIDPG-UHFFFAOYSA-N
MW509.43 g/mol
LogP6.23
Rot. Bonds7

About 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide

4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide (PubChem CID 70701361) has the molecular formula C25H21BrN2O3S and a molecular weight of 509.43 g/mol. Its IUPAC name is 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide
PubChem CID70701361
Molecular FormulaC25H21BrN2O3S
Molecular Weight509.43 g/mol
Exact Mass508.05
IUPAC Name4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2ccc(Br)cc2O)cc1
InChIInChI=1S/C25H21BrN2O3S/c26-21-9-6-20(25(29)16-21)17-27-22-12-14-24(15-13-22)32(30,31)28-23-10-7-19(8-11-23)18-4-2-1-3-5-18/h1-16,27-29H,17H2
InChIKeyDYZALBXSPBIDPG-UHFFFAOYSA-N
XLogP6.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-phenylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide (CID 70701361) is 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide is O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1ccc(NCc2ccc(Br)cc2O)cc1.
What is the InChIKey of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide?
The InChIKey is DYZALBXSPBIDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O3S/c26-21-9-6-20(25(29)16-21)17-27-22-12-14-24(15-13-22)32(30,31)28-23-10-7-19(8-11-23)18-4-2-1-3-5-18/h1-16,27-29H,17H2.
What are the key properties of 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide?
4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide has a molecular weight of 509.43 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-hydroxyphenyl)methylamino]-N-(4-phenylphenyl)benzenesulfonamide is sourced from PubChem (CID 70701361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).