N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

C26H19Cl2FN4O3S — CID 58531353

IUPACN-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILES[N-]=[N+]=Nc1ccc(-c2cccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)cc1
InChIInChI=1S/C26H19Cl2FN4O3S/c27-21-13-24(28)26(34)25(14-21)37(35,36)33(15-17-4-8-22(29)9-5-17)16-18-2-1-3-20(12-18)19-6-10-23(11-7-19)31-32-30/h1-14,34H,15-16H2
InChIKeyJDYVUZZIYQWFIF-UHFFFAOYSA-N
MW557.43 g/mol
LogP7.84
Rot. Bonds8

About N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide

N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (PubChem CID 58531353) has the molecular formula C26H19Cl2FN4O3S and a molecular weight of 557.43 g/mol. Its IUPAC name is N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
PubChem CID58531353
Molecular FormulaC26H19Cl2FN4O3S
Molecular Weight557.43 g/mol
Exact Mass556.05
IUPAC NameN-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
SMILES[N-]=[N+]=Nc1ccc(-c2cccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)cc1
InChIInChI=1S/C26H19Cl2FN4O3S/c27-21-13-24(28)26(34)25(14-21)37(35,36)33(15-17-4-8-22(29)9-5-17)16-18-2-1-3-20(12-18)19-6-10-23(11-7-19)31-32-30/h1-14,34H,15-16H2
InChIKeyJDYVUZZIYQWFIF-UHFFFAOYSA-N
XLogP7.84
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.43
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The IUPAC name of N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide (CID 58531353) is N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The canonical SMILES for N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is [N-]=[N+]=Nc1ccc(-c2cccc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)cc1.
What is the InChIKey of N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
The InChIKey is JDYVUZZIYQWFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2FN4O3S/c27-21-13-24(28)26(34)25(14-21)37(35,36)33(15-17-4-8-22(29)9-5-17)16-18-2-1-3-20(12-18)19-6-10-23(11-7-19)31-32-30/h1-14,34H,15-16H2.
What are the key properties of N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide?
N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide has a molecular weight of 557.43 g/mol, XLogP of 7.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-azidophenyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 58531353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).