4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide

C16H17FN2O3S — CID 141032459

IUPAC4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide
SMILESC=CCCOc1ccc(S(=O)(=O)NCc2ccnc(F)c2)cc1
InChIInChI=1S/C16H17FN2O3S/c1-2-3-10-22-14-4-6-15(7-5-14)23(20,21)19-12-13-8-9-18-16(17)11-13/h2,4-9,11,19H,1,3,10,12H2
InChIKeyGGXYKKYYNAAUQJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.65
Rot. Bonds8

About 4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide

4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide (PubChem CID 141032459) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide
PubChem CID141032459
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide
SMILESC=CCCOc1ccc(S(=O)(=O)NCc2ccnc(F)c2)cc1
InChIInChI=1S/C16H17FN2O3S/c1-2-3-10-22-14-4-6-15(7-5-14)23(20,21)19-12-13-8-9-18-16(17)11-13/h2,4-9,11,19H,1,3,10,12H2
InChIKeyGGXYKKYYNAAUQJ-UHFFFAOYSA-N
XLogP2.65
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 141032460
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 33040103
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 46595747
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
4-cyano-N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]benzenesulfonamide
CID 55914039
1-but-3-enylsulfonyl-4-butoxybenzene
CID 23466721
4-pentoxy-N-prop-2-enylbenzenesulfonamide
CID 43845618
4-ethoxy-N-[(4-ethoxy-3-methylphenyl)methyl]benzenesulfonamide
CID 110781958
4-methoxy-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 34113136
N-[(3,4-diethoxyphenyl)methyl]-4-ethoxybenzenesulfonamide
CID 22206196
4-(4-methylphenyl)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 121165638
N-[(3,5-difluorophenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3258852

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide (CID 141032459) is 4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide is C=CCCOc1ccc(S(=O)(=O)NCc2ccnc(F)c2)cc1.
What is the InChIKey of 4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is GGXYKKYYNAAUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-2-3-10-22-14-4-6-15(7-5-14)23(20,21)19-12-13-8-9-18-16(17)11-13/h2,4-9,11,19H,1,3,10,12H2.
What are the key properties of 4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide?
4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide has a molecular weight of 336.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 141032459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).