5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide

C13H13FN2O2S — CID 142402108

IUPAC5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1ccc(Cc2cccc(F)c2)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H13FN2O2S/c14-11-3-1-2-9(7-11)6-10-4-5-12(15)8-13(10)19(16,17)18/h1-5,7-8H,6,15H2,(H2,16,17,18)
InChIKeyBFYNBHJXNHQJJL-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.65
Rot. Bonds3

About 5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide

5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 142402108) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide
PubChem CID142402108
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1ccc(Cc2cccc(F)c2)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H13FN2O2S/c14-11-3-1-2-9(7-11)6-10-4-5-12(15)8-13(10)19(16,17)18/h1-5,7-8H,6,15H2,(H2,16,17,18)
InChIKeyBFYNBHJXNHQJJL-UHFFFAOYSA-N
XLogP1.65
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.65
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

5-amino-2-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43256679
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
5-amino-3-[(3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 79899493
5-amino-2-(methylaminomethyl)benzenesulfonamide
CID 56998580
2-[(3-fluorophenyl)methyl]aniline
CID 105453525
2-[(3-fluorophenyl)methyl]-5-methylaniline
CID 105468725
3-[(2,5-difluorophenyl)methyl]aniline
CID 116925761
2-(bromomethyl)-5-fluorobenzenesulfonamide
CID 21069830
5-amino-2-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 43255416
3-fluoro-4-[(4-fluorophenyl)methyl]aniline
CID 22600023
2-benzylbenzenesulfonamide;methane
CID 175312349
1-(5-amino-2-chlorophenyl)-2-(3-fluorophenyl)ethanone
CID 147059181

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide (CID 142402108) is 5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide is Nc1ccc(Cc2cccc(F)c2)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is BFYNBHJXNHQJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c14-11-3-1-2-9(7-11)6-10-4-5-12(15)8-13(10)19(16,17)18/h1-5,7-8H,6,15H2,(H2,16,17,18).
What are the key properties of 5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide?
5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 280.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 142402108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).