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

C23H26FN3O3S — CID 67580969

IUPAC2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2ccc(F)cc2)cc(-c2ccccc2S(N)(=O)=O)c1CNC
InChIInChI=1S/C23H26FN3O3S/c1-3-4-13-30-23-20(15-26-2)19(18-7-5-6-8-22(18)31(25,28)29)14-21(27-23)16-9-11-17(24)12-10-16/h5-12,14,26H,3-4,13,15H2,1-2H3,(H2,25,28,29)
InChIKeySFYFCZSNKVREFR-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.10
Rot. Bonds9

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

2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide (PubChem CID 67580969) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide
PubChem CID67580969
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2ccc(F)cc2)cc(-c2ccccc2S(N)(=O)=O)c1CNC
InChIInChI=1S/C23H26FN3O3S/c1-3-4-13-30-23-20(15-26-2)19(18-7-5-6-8-22(18)31(25,28)29)14-21(27-23)16-9-11-17(24)12-10-16/h5-12,14,26H,3-4,13,15H2,1-2H3,(H2,25,28,29)
InChIKeySFYFCZSNKVREFR-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide (CID 67580969) is 2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide is CCCCOc1nc(-c2ccc(F)cc2)cc(-c2ccccc2S(N)(=O)=O)c1CNC.
What is the InChIKey of 2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide?
The InChIKey is SFYFCZSNKVREFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-3-4-13-30-23-20(15-26-2)19(18-7-5-6-8-22(18)31(25,28)29)14-21(27-23)16-9-11-17(24)12-10-16/h5-12,14,26H,3-4,13,15H2,1-2H3,(H2,25,28,29).
What are the key properties of 2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide?
2-[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 2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 67580969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).