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

C24H28FN3O3S — CID 23217891

IUPAC4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2ccc(F)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1CN(C)C
InChIInChI=1S/C24H28FN3O3S/c1-4-5-14-31-24-22(16-28(2)3)21(17-8-12-20(13-9-17)32(26,29)30)15-23(27-24)18-6-10-19(25)11-7-18/h6-13,15H,4-5,14,16H2,1-3H3,(H2,26,29,30)
InChIKeyYNUQPKOZSJOMEP-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.44
Rot. Bonds9

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

4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide (PubChem CID 23217891) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide
PubChem CID23217891
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2ccc(F)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1CN(C)C
InChIInChI=1S/C24H28FN3O3S/c1-4-5-14-31-24-22(16-28(2)3)21(17-8-12-20(13-9-17)32(26,29)30)15-23(27-24)18-6-10-19(25)11-7-18/h6-13,15H,4-5,14,16H2,1-3H3,(H2,26,29,30)
InChIKeyYNUQPKOZSJOMEP-UHFFFAOYSA-N
XLogP4.44
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide (CID 23217891) is 4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide is CCCCOc1nc(-c2ccc(F)cc2)cc(-c2ccc(S(N)(=O)=O)cc2)c1CN(C)C.
What is the InChIKey of 4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide?
The InChIKey is YNUQPKOZSJOMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-4-5-14-31-24-22(16-28(2)3)21(17-8-12-20(13-9-17)32(26,29)30)15-23(27-24)18-6-10-19(25)11-7-18/h6-13,15H,4-5,14,16H2,1-3H3,(H2,26,29,30).
What are the key properties of 4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide?
4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide has a molecular weight of 457.57 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butoxy-3-[(dimethylamino)methyl]-6-(4-fluorophenyl)-4-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 23217891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).