N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide

C26H20BrClFNO3S — CID 146600736

IUPACN-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide
SMILESCc1cccc(-c2ccc(F)c(N(Cc3ccccc3)S(=O)(=O)c3cc(Cl)cc(Br)c3O)c2)c1
InChIInChI=1S/C26H20BrClFNO3S/c1-17-6-5-9-19(12-17)20-10-11-23(29)24(13-20)30(16-18-7-3-2-4-8-18)34(32,33)25-15-21(28)14-22(27)26(25)31/h2-15,31H,16H2,1H3
InChIKeyUPJPQWPZFIYDCG-UHFFFAOYSA-N
MW560.87 g/mol
LogP7.32
Rot. Bonds6

About N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide

N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide (PubChem CID 146600736) has the molecular formula C26H20BrClFNO3S and a molecular weight of 560.87 g/mol. Its IUPAC name is N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide
PubChem CID146600736
Molecular FormulaC26H20BrClFNO3S
Molecular Weight560.87 g/mol
Exact Mass559.00
IUPAC NameN-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide
SMILESCc1cccc(-c2ccc(F)c(N(Cc3ccccc3)S(=O)(=O)c3cc(Cl)cc(Br)c3O)c2)c1
InChIInChI=1S/C26H20BrClFNO3S/c1-17-6-5-9-19(12-17)20-10-11-23(29)24(13-20)30(16-18-7-3-2-4-8-18)34(32,33)25-15-21(28)14-22(27)26(25)31/h2-15,31H,16H2,1H3
InChIKeyUPJPQWPZFIYDCG-UHFFFAOYSA-N
XLogP7.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide (CID 146600736) is N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide is Cc1cccc(-c2ccc(F)c(N(Cc3ccccc3)S(=O)(=O)c3cc(Cl)cc(Br)c3O)c2)c1.
What is the InChIKey of N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide?
The InChIKey is UPJPQWPZFIYDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClFNO3S/c1-17-6-5-9-19(12-17)20-10-11-23(29)24(13-20)30(16-18-7-3-2-4-8-18)34(32,33)25-15-21(28)14-22(27)26(25)31/h2-15,31H,16H2,1H3.
What are the key properties of N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide?
N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide has a molecular weight of 560.87 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-5-chloro-N-[2-fluoro-5-(3-methylphenyl)phenyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 146600736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).