3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide

C13H13FN2O3S — CID 134594556

IUPAC3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide
SMILESNc1cc(OCc2ccc(F)cc2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H13FN2O3S/c14-10-3-1-9(2-4-10)8-19-12-5-11(15)6-13(7-12)20(16,17)18/h1-7H,8,15H2,(H2,16,17,18)
InChIKeyTYFVJHHKJWQXGT-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.63
Rot. Bonds4

About 3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide

3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide (PubChem CID 134594556) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide
PubChem CID134594556
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide
SMILESNc1cc(OCc2ccc(F)cc2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H13FN2O3S/c14-10-3-1-9(2-4-10)8-19-12-5-11(15)6-13(7-12)20(16,17)18/h1-7H,8,15H2,(H2,16,17,18)
InChIKeyTYFVJHHKJWQXGT-UHFFFAOYSA-N
XLogP1.63
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide?
The IUPAC name of 3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide (CID 134594556) is 3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide is Nc1cc(OCc2ccc(F)cc2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide?
The InChIKey is TYFVJHHKJWQXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c14-10-3-1-9(2-4-10)8-19-12-5-11(15)6-13(7-12)20(16,17)18/h1-7H,8,15H2,(H2,16,17,18).
What are the key properties of 3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide?
3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide has a molecular weight of 296.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(4-fluorophenyl)methoxy]benzenesulfonamide is sourced from PubChem (CID 134594556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).