3-amino-N-benzyl-4-fluorobenzenesulfonamide

C13H13FN2O2S — CID 29272366

IUPAC3-amino-N-benzyl-4-fluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2ccccc2)ccc1F
InChIInChI=1S/C13H13FN2O2S/c14-12-7-6-11(8-13(12)15)19(17,18)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
InChIKeyVIQMVPZPITXIBL-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.89
Rot. Bonds4

About 3-amino-N-benzyl-4-fluorobenzenesulfonamide

3-amino-N-benzyl-4-fluorobenzenesulfonamide (PubChem CID 29272366) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-amino-N-benzyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-benzyl-4-fluorobenzenesulfonamide
PubChem CID29272366
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name3-amino-N-benzyl-4-fluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2ccccc2)ccc1F
InChIInChI=1S/C13H13FN2O2S/c14-12-7-6-11(8-13(12)15)19(17,18)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2
InChIKeyVIQMVPZPITXIBL-UHFFFAOYSA-N
XLogP1.89
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.89
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

3-amino-N-[(2-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 29269508
3-amino-4-fluoro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 55175261
4-amino-N-benzyl-3-bromobenzenesulfonamide
CID 62058559
4-(benzylsulfamoyl)-2-fluorobenzoic acid
CID 91441664
3-amino-4-fluoro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43363753
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057
4-amino-3-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 82844764
3-amino-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 115328602
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970051
3-amino-4-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43258739
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-benzyl-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-benzyl-4-fluorobenzenesulfonamide (CID 29272366) is 3-amino-N-benzyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-benzyl-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-benzyl-4-fluorobenzenesulfonamide is Nc1cc(S(=O)(=O)NCc2ccccc2)ccc1F.
What is the InChIKey of 3-amino-N-benzyl-4-fluorobenzenesulfonamide?
The InChIKey is VIQMVPZPITXIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c14-12-7-6-11(8-13(12)15)19(17,18)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2.
What are the key properties of 3-amino-N-benzyl-4-fluorobenzenesulfonamide?
3-amino-N-benzyl-4-fluorobenzenesulfonamide has a molecular weight of 280.32 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-benzyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 29272366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).