4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide

C28H18BrF2NO4S — CID 25074165

IUPAC4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C28H18BrF2NO4S/c29-23-14-25(31)27(15-24(23)30)37(35,36)32-20-5-1-4-19(12-20)28-22-9-7-17(11-18(22)8-10-26(28)34)16-3-2-6-21(33)13-16/h1-15,32-34H
InChIKeyIBSATFGFOWJZGR-UHFFFAOYSA-N
MW582.42 g/mol
LogP7.43
Rot. Bonds5

About 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide

4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide (PubChem CID 25074165) has the molecular formula C28H18BrF2NO4S and a molecular weight of 582.42 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide
PubChem CID25074165
Molecular FormulaC28H18BrF2NO4S
Molecular Weight582.42 g/mol
Exact Mass581.01
IUPAC Name4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C28H18BrF2NO4S/c29-23-14-25(31)27(15-24(23)30)37(35,36)32-20-5-1-4-19(12-20)28-22-9-7-17(11-18(22)8-10-26(28)34)16-3-2-6-21(33)13-16/h1-15,32-34H
InChIKeyIBSATFGFOWJZGR-UHFFFAOYSA-N
XLogP7.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.42
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide (CID 25074165) is 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide?
The InChIKey is IBSATFGFOWJZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrF2NO4S/c29-23-14-25(31)27(15-24(23)30)37(35,36)32-20-5-1-4-19(12-20)28-22-9-7-17(11-18(22)8-10-26(28)34)16-3-2-6-21(33)13-16/h1-15,32-34H.
What are the key properties of 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide?
4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide has a molecular weight of 582.42 g/mol, XLogP of 7.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[3-[2-hydroxy-6-(3-hydroxyphenyl)naphthalen-1-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 25074165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).