5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide

C13H16FN3O3S — CID 2989910

IUPAC5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCCCn1ccnc1
InChIInChI=1S/C13H16FN3O3S/c1-20-12-4-3-11(14)9-13(12)21(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3
InChIKeyHJUVGABASQWXDJ-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.40
Rot. Bonds7

About 5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide

5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide (PubChem CID 2989910) has the molecular formula C13H16FN3O3S and a molecular weight of 313.35 g/mol. Its IUPAC name is 5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide
PubChem CID2989910
Molecular FormulaC13H16FN3O3S
Molecular Weight313.35 g/mol
Exact Mass313.09
IUPAC Name5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCCCn1ccnc1
InChIInChI=1S/C13H16FN3O3S/c1-20-12-4-3-11(14)9-13(12)21(18,19)16-5-2-7-17-8-6-15-10-17/h3-4,6,8-10,16H,2,5,7H2,1H3
InChIKeyHJUVGABASQWXDJ-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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Related Compounds

4-Chloro-N-(3-imidazol-1-yl-propyl)-3-methoxy-benzenesulfonamide
CID 2985083
N-[3-(1H-imidazol-1-yl)propyl]-2,5-dimethoxybenzene-1-sulfonamide
CID 2992109
5-chloro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide
CID 2990150
4-Ethoxy-N-(3-imidazol-1-yl-propyl)-benzenesulfonamide
CID 6459491
1-(2,5-Dimethoxyphenyl)sulfonyl-2-ethylimidazole
CID 794493
1-(2,5-Dimethoxy-benzenesulfonyl)-2-isopropyl-1H-imidazole
CID 794495
N-(3-Imidazol-1-yl-propyl)-4-methoxy-2,5-dimethyl-benzenesulfonamide
CID 2985530
4-Fluoro-N-(3-imidazol-1-yl-propyl)-3-methoxy-benzenesulfonamide
CID 6493482
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 6463551
3-fluoro-N-[3-(1H-imidazol-1-yl)propyl]-4-methoxybenzenesulfonamide
CID 6473542
1-[(2,5-diethoxyphenyl)sulfonyl]-2-methyl-1H-imidazole
CID 686069
3-Chloro-N-(3-imidazol-1-yl-propyl)-4-methoxy-benzenesulfonamide
CID 6460510

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide (CID 2989910) is 5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NCCCn1ccnc1.
What is the InChIKey of 5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide?
The InChIKey is HJUVGABASQWXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3S/c1-20-12-4-3-11(14)9-13(12)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 5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide?
5-fluoro-N-(3-imidazol-1-ylpropyl)-2-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 5-fluoro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 2989910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).