N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide

C14H14BrFN2O2S — CID 60822658

IUPACN-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)cc1Br)c1cccc(N)c1
InChIInChI=1S/C14H14BrFN2O2S/c1-9(10-3-2-4-12(17)7-10)18-21(19,20)14-6-5-11(16)8-13(14)15/h2-9,18H,17H2,1H3
InChIKeyRGRWXYMQCHFYDP-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.21
Rot. Bonds4

About N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide

N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide (PubChem CID 60822658) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide
PubChem CID60822658
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC NameN-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)cc1Br)c1cccc(N)c1
InChIInChI=1S/C14H14BrFN2O2S/c1-9(10-3-2-4-12(17)7-10)18-21(19,20)14-6-5-11(16)8-13(14)15/h2-9,18H,17H2,1H3
InChIKeyRGRWXYMQCHFYDP-UHFFFAOYSA-N
XLogP3.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-aminophenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 43297963
2-bromo-N-[1-(3-chlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 61074330
4-amino-2-bromo-N-[1-(3-bromophenyl)ethyl]benzenesulfonamide
CID 61125800
N-[1-(3-aminophenyl)ethyl]-3,5-difluorobenzenesulfonamide
CID 43593641
2-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 107868985
2-bromo-4-fluoro-N-[1-(2-fluorophenyl)ethyl]benzenesulfonamide
CID 61073267
2-bromo-4-fluoro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 47257678
2-bromo-4-fluoro-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 47257541
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 107869105
4-amino-2-bromo-N-[1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 61105575
N-[1-(3-aminophenyl)ethyl]-5-bromothiophene-2-sulfonamide
CID 43297962
methyl (2R,3R)-3-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 95788600

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide (CID 60822658) is N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide is CC(NS(=O)(=O)c1ccc(F)cc1Br)c1cccc(N)c1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide?
The InChIKey is RGRWXYMQCHFYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-9(10-3-2-4-12(17)7-10)18-21(19,20)14-6-5-11(16)8-13(14)15/h2-9,18H,17H2,1H3.
What are the key properties of N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide?
N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide has a molecular weight of 373.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide is sourced from PubChem (CID 60822658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).