5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide

C12H11BrFN3O2S — CID 104775562

IUPAC5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide
SMILESNc1ccc(Nc2ccc(F)c(Br)c2)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H11BrFN3O2S/c13-9-6-8(2-3-10(9)14)17-11-4-1-7(15)5-12(11)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19)
InChIKeyBWJDXKRJKHWZLH-UHFFFAOYSA-N
MW360.21 g/mol
LogP2.56
Rot. Bonds3

About 5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide

5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide (PubChem CID 104775562) has the molecular formula C12H11BrFN3O2S and a molecular weight of 360.21 g/mol. Its IUPAC name is 5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide
PubChem CID104775562
Molecular FormulaC12H11BrFN3O2S
Molecular Weight360.21 g/mol
Exact Mass358.97
IUPAC Name5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide
SMILESNc1ccc(Nc2ccc(F)c(Br)c2)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H11BrFN3O2S/c13-9-6-8(2-3-10(9)14)17-11-4-1-7(15)5-12(11)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19)
InChIKeyBWJDXKRJKHWZLH-UHFFFAOYSA-N
XLogP2.56
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(3-chloro-5-fluoroanilino)benzenesulfonamide
CID 107363655
5-amino-2-(4-fluoro-3-methylanilino)-N-methylbenzenesulfonamide
CID 103287011
1-N-(3,4-difluorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067140
5-amino-2-(2-chloro-4,6-difluoroanilino)benzenesulfonamide
CID 83074420
4-amino-2-(3-bromo-4-fluoroanilino)-N-ethylbenzamide
CID 104775654
4-N-(3-bromo-4-fluorophenyl)quinoline-4,7-diamine
CID 103001760
5-amino-2-(4-bromo-3-chloroanilino)-N-methylbenzenesulfonamide
CID 107618570
5-amino-2-(4-bromo-2-cyanoanilino)benzenesulfonamide
CID 82692015
5-amino-2-(2-methylsulfanylanilino)benzenesulfonamide
CID 107643436
1-N-(4-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067195
2-N-(3-bromo-4-fluorophenyl)pyrimidine-2,5-diamine
CID 104775622
5-amino-N-(3-bromo-4-fluorophenyl)-3-chloro-2-fluorobenzenesulfonamide
CID 104775483

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide?
The IUPAC name of 5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide (CID 104775562) is 5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide?
The canonical SMILES for 5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide is Nc1ccc(Nc2ccc(F)c(Br)c2)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide?
The InChIKey is BWJDXKRJKHWZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2S/c13-9-6-8(2-3-10(9)14)17-11-4-1-7(15)5-12(11)20(16,18)19/h1-6,17H,15H2,(H2,16,18,19).
What are the key properties of 5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide?
5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide has a molecular weight of 360.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-bromo-4-fluoroanilino)benzenesulfonamide is sourced from PubChem (CID 104775562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).