4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide

C23H26FN3O3S — CID 23217936

IUPAC4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2ccc(F)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1CNC
InChIInChI=1S/C23H26FN3O3S/c1-3-4-13-30-23-21(15-26-2)20(16-7-11-19(12-8-16)31(25,28)29)14-22(27-23)17-5-9-18(24)10-6-17/h5-12,14,26H,3-4,13,15H2,1-2H3,(H2,25,28,29)
InChIKeyKAPGYIXSXSREFW-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.10
Rot. Bonds9

About 4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide

4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide (PubChem CID 23217936) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide
PubChem CID23217936
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2ccc(F)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1CNC
InChIInChI=1S/C23H26FN3O3S/c1-3-4-13-30-23-21(15-26-2)20(16-7-11-19(12-8-16)31(25,28)29)14-22(27-23)17-5-9-18(24)10-6-17/h5-12,14,26H,3-4,13,15H2,1-2H3,(H2,25,28,29)
InChIKeyKAPGYIXSXSREFW-UHFFFAOYSA-N
XLogP4.10
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-ethylbenzenesulfonamide
CID 71654937
N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 71654938
6-Methylidene-4,8-bis-(4-methylphenyl)sulfonyl-13-phenylmethoxy-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
CID 162647994
13-(Cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
CID 162650486
Keverprazan
CID 132164139
N-[1-[3-(2-methylquinolin-4-yl)oxypropyl]piperidin-4-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 44529808
13-Ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene;hydrochloride
CID 162665012
4-ethoxy-3-fluoro-N-phenethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 52906765
2-((1-((3-Fluorobenzyl)sulfonyl)piperidin-4-yl)oxy)-6-methylpyridine
CID 71799635
N-[[2-ethoxy-4-(2-fluorophenyl)-3-pyridinyl]methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 73357022
13-Benzyloxy-6-methylene-4,8-bis(p-tolylsulfonyl)-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
CID 162647995
13-(Cyclohexylmethoxy)-6-methylene-4,8-bis(p-tolylsulfonyl)-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
CID 162650487

Frequently Asked Questions

What is the IUPAC name of 4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide (CID 23217936) is 4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide is CCCCOc1nc(-c2ccc(F)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1CNC.
What is the InChIKey of 4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide?
The InChIKey is KAPGYIXSXSREFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-3-4-13-30-23-21(15-26-2)20(16-7-11-19(12-8-16)31(25,28)29)14-22(27-23)17-5-9-18(24)10-6-17/h5-12,14,26H,3-4,13,15H2,1-2H3,(H2,25,28,29).
What are the key properties of 4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide?
4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide has a molecular weight of 443.54 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 23217936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).