3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide

C12H8BrF3N2O2S — CID 115329248

IUPAC3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)Nc2cc(F)c(F)cc2F)ccc1Br
InChIInChI=1S/C12H8BrF3N2O2S/c13-7-2-1-6(3-11(7)17)21(19,20)18-12-5-9(15)8(14)4-10(12)16/h1-5,18H,17H2
InChIKeyZLTMQPZYCYVWBH-UHFFFAOYSA-N
MW381.17 g/mol
LogP3.25
Rot. Bonds3

About 3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide

3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide (PubChem CID 115329248) has the molecular formula C12H8BrF3N2O2S and a molecular weight of 381.17 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide
PubChem CID115329248
Molecular FormulaC12H8BrF3N2O2S
Molecular Weight381.17 g/mol
Exact Mass379.94
IUPAC Name3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)Nc2cc(F)c(F)cc2F)ccc1Br
InChIInChI=1S/C12H8BrF3N2O2S/c13-7-2-1-6(3-11(7)17)21(19,20)18-12-5-9(15)8(14)4-10(12)16/h1-5,18H,17H2
InChIKeyZLTMQPZYCYVWBH-UHFFFAOYSA-N
XLogP3.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-(2-fluoro-5-methylphenyl)benzenesulfonamide
CID 115328714
3-amino-4-bromo-N-(2-bromo-4-fluorophenyl)benzenesulfonamide
CID 115328712
3-amino-4-bromo-N-(3-fluoro-2-methylphenyl)benzenesulfonamide
CID 115329158
3-amino-4-bromo-N-(2-cyano-3-fluorophenyl)benzenesulfonamide
CID 115328819
N-(5-amino-2,4-difluorophenyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106605012
3-amino-N-(2-bromo-5-chlorophenyl)-4-fluorobenzenesulfonamide
CID 81262729
3-amino-4-bromo-N-(5-bromo-2-methylphenyl)benzenesulfonamide
CID 115328843
3-amino-4-bromo-N-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 115328687
4-amino-3-bromo-N-(3-bromo-4-fluorophenyl)benzenesulfonamide
CID 104775504
3-amino-4-bromo-N-(4-bromo-2-cyanophenyl)benzenesulfonamide
CID 82693272
3-amino-N-(4-bromo-2-fluorophenyl)-4-hydroxybenzenesulfonamide
CID 29040272
3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 115328665

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide (CID 115329248) is 3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide is Nc1cc(S(=O)(=O)Nc2cc(F)c(F)cc2F)ccc1Br.
What is the InChIKey of 3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide?
The InChIKey is ZLTMQPZYCYVWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O2S/c13-7-2-1-6(3-11(7)17)21(19,20)18-12-5-9(15)8(14)4-10(12)16/h1-5,18H,17H2.
What are the key properties of 3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide?
3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide has a molecular weight of 381.17 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2,4,5-trifluorophenyl)benzenesulfonamide is sourced from PubChem (CID 115329248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).