4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide

C21H11BrCl2F2N2O3S — CID 126970815

IUPAC4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C21H11BrCl2F2N2O3S/c22-14-8-18(26)20(9-17(14)25)32(29,30)28-12-6-15(23)21(16(24)7-12)31-13-5-11-3-1-2-4-19(11)27-10-13/h1-10,28H
InChIKeyIMNDKCZZKHFDEJ-UHFFFAOYSA-N
MW560.20 g/mol
LogP7.18
Rot. Bonds5

About 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide

4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide (PubChem CID 126970815) has the molecular formula C21H11BrCl2F2N2O3S and a molecular weight of 560.20 g/mol. Its IUPAC name is 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide
PubChem CID126970815
Molecular FormulaC21H11BrCl2F2N2O3S
Molecular Weight560.20 g/mol
Exact Mass557.90
IUPAC Name4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C21H11BrCl2F2N2O3S/c22-14-8-18(26)20(9-17(14)25)32(29,30)28-12-6-15(23)21(16(24)7-12)31-13-5-11-3-1-2-4-19(11)27-10-13/h1-10,28H
InChIKeyIMNDKCZZKHFDEJ-UHFFFAOYSA-N
XLogP7.18
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.20
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide 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-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide (CID 126970815) is 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide is O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide?
The InChIKey is IMNDKCZZKHFDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrCl2F2N2O3S/c22-14-8-18(26)20(9-17(14)25)32(29,30)28-12-6-15(23)21(16(24)7-12)31-13-5-11-3-1-2-4-19(11)27-10-13/h1-10,28H.
What are the key properties of 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide?
4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide has a molecular weight of 560.20 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3,5-dichloro-4-quinolin-3-yloxyphenyl)-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 126970815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).