3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide

C13H16FN3O3S — CID 6473542

IUPAC3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1F
InChIInChI=1S/C13H16FN3O3S/c1-20-13-4-3-11(9-12(13)14)21(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3
InChIKeyXGEQRJGCTFFXTO-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.40
Rot. Bonds7

About 3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide

3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide (PubChem CID 6473542) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide
PubChem CID6473542
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1F
InChIInChI=1S/C13H16FN3O3S/c1-20-13-4-3-11(9-12(13)14)21(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3
InChIKeyXGEQRJGCTFFXTO-UHFFFAOYSA-N
XLogP1.40
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide (CID 6473542) is 3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1F.
What is the InChIKey of 3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide?
The InChIKey is XGEQRJGCTFFXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-20-13-4-3-11(9-12(13)14)21(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3.
What are the key properties of 3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide?
3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide has a molecular weight of 313.35 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 6473542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).