3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide

C17H20FNO3S — CID 92680028

IUPAC3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(C)cc2)cc1F
InChIInChI=1S/C17H20FNO3S/c1-13-5-7-14(8-6-13)4-3-11-19-23(20,21)15-9-10-17(22-2)16(18)12-15/h5-10,12,19H,3-4,11H2,1-2H3
InChIKeyMXRRAJJYICYAOQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.05
Rot. Bonds7

About 3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide

3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide (PubChem CID 92680028) has the molecular formula C17H20FNO3S and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
PubChem CID92680028
Molecular FormulaC17H20FNO3S
Molecular Weight337.42 g/mol
Exact Mass337.11
IUPAC Name3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCc2ccc(C)cc2)cc1F
InChIInChI=1S/C17H20FNO3S/c1-13-5-7-14(8-6-13)4-3-11-19-23(20,21)15-9-10-17(22-2)16(18)12-15/h5-10,12,19H,3-4,11H2,1-2H3
InChIKeyMXRRAJJYICYAOQ-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891167
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 16890439
3-fluoro-N-[3-(2-hydroxyethoxy)propyl]-4-methoxybenzenesulfonamide
CID 104600565
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890284
N-[(4-aminophenyl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 43604563
3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039010
3-fluoro-N-(3-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 64912268
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide
CID 16890872
3-fluoro-4-methoxy-N-[2-[6-(4-methylphenyl)pyridazin-3-yl]oxyethyl]benzenesulfonamide
CID 26845004
3-fluoro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 90536544
N-[3-[4-(azepan-1-yl)phenyl]propyl]-4-methoxy-3-methylbenzenesulfonamide
CID 16890780

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide (CID 92680028) is 3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCc2ccc(C)cc2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide?
The InChIKey is MXRRAJJYICYAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3S/c1-13-5-7-14(8-6-13)4-3-11-19-23(20,21)15-9-10-17(22-2)16(18)12-15/h5-10,12,19H,3-4,11H2,1-2H3.
What are the key properties of 3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide?
3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide has a molecular weight of 337.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide is sourced from PubChem (CID 92680028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).