3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide

C13H9BrFN3O2S — CID 115328819

IUPAC3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide
SMILESN#Cc1c(F)cccc1NS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H9BrFN3O2S/c14-10-5-4-8(6-12(10)17)21(19,20)18-13-3-1-2-11(15)9(13)7-16/h1-6,18H,17H2
InChIKeyHKGVDCGIZGICSZ-UHFFFAOYSA-N
MW370.20 g/mol
LogP2.84
Rot. Bonds3

About 3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide

3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide (PubChem CID 115328819) has the molecular formula C13H9BrFN3O2S and a molecular weight of 370.20 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide
PubChem CID115328819
Molecular FormulaC13H9BrFN3O2S
Molecular Weight370.20 g/mol
Exact Mass368.96
IUPAC Name3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide
SMILESN#Cc1c(F)cccc1NS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H9BrFN3O2S/c14-10-5-4-8(6-12(10)17)21(19,20)18-13-3-1-2-11(15)9(13)7-16/h1-6,18H,17H2
InChIKeyHKGVDCGIZGICSZ-UHFFFAOYSA-N
XLogP2.84
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-cyano-3-fluorophenyl)-3-fluorobenzenesulfonamide
CID 82845262
4-bromo-N-(2-cyano-3-fluorophenyl)-3-methylbenzenesulfonamide
CID 60823914
3-amino-4-bromo-N-(3-fluoro-2-methylphenyl)benzenesulfonamide
CID 115329158
3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 115329248
N-(2-cyano-3-fluorophenyl)-3-methylbenzenesulfonamide
CID 43580569
4-amino-3-bromo-N-(2-cyano-3-methylphenyl)benzenesulfonamide
CID 107802523
N-(3-amino-4-bromophenyl)-2-cyano-3-fluorobenzenesulfonamide
CID 79753588
3-amino-4-bromo-N-(4-bromo-2-cyanophenyl)benzenesulfonamide
CID 82693272
3-amino-4-(2-cyano-3-fluoroanilino)benzenesulfonamide
CID 43580501
3-bromo-N-(2-cyano-3-fluorophenyl)thiophene-2-sulfonamide
CID 61458187
3-amino-4-bromo-N-(2-bromo-4-fluorophenyl)benzenesulfonamide
CID 115328712
4-[(2-cyano-3-fluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43580595

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide (CID 115328819) is 3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide is N#Cc1c(F)cccc1NS(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide?
The InChIKey is HKGVDCGIZGICSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O2S/c14-10-5-4-8(6-12(10)17)21(19,20)18-13-3-1-2-11(15)9(13)7-16/h1-6,18H,17H2.
What are the key properties of 3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide?
3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide has a molecular weight of 370.20 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 115328819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).