2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide

C13H12BrFN2O2S — CID 61400854

IUPAC2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide
SMILESNc1ccc(F)cc1S(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-10-3-1-2-9(6-10)8-17-20(18,19)13-7-11(15)4-5-12(13)16/h1-7,17H,8,16H2
InChIKeyMEFYYFVNZTXXTN-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.65
Rot. Bonds4

About 2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide

2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide (PubChem CID 61400854) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide
PubChem CID61400854
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide
SMILESNc1ccc(F)cc1S(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-10-3-1-2-9(6-10)8-17-20(18,19)13-7-11(15)4-5-12(13)16/h1-7,17H,8,16H2
InChIKeyMEFYYFVNZTXXTN-UHFFFAOYSA-N
XLogP2.65
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.65
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-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 75509038
3-amino-N-[(3-bromophenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 79885294
2-amino-5-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 60985914
N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 116527253
4-amino-N-[(3-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 61400770
2-amino-5-chloro-N-[(3-chlorophenyl)methyl]benzenesulfonamide
CID 61108918
3-[(3-bromophenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160148
2-amino-5-bromo-N-[(5-bromo-2-fluorophenyl)methyl]benzenesulfonamide
CID 61298867
2-amino-5-bromo-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 60986118
2-bromo-4-fluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47264299
2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970037
2,5-difluoro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 47155184

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide?
The IUPAC name of 2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide (CID 61400854) is 2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide is Nc1ccc(F)cc1S(=O)(=O)NCc1cccc(Br)c1.
What is the InChIKey of 2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide?
The InChIKey is MEFYYFVNZTXXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-10-3-1-2-9(6-10)8-17-20(18,19)13-7-11(15)4-5-12(13)16/h1-7,17H,8,16H2.
What are the key properties of 2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide?
2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide has a molecular weight of 359.22 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 61400854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).