4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide

C23H22FN3O3S — CID 21476795

IUPAC4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide
SMILESCCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C23H22FN3O3S/c1-2-3-4-13-30-23-18(15-25)14-21(16-7-11-20(12-8-16)31(26,28)29)22(27-23)17-5-9-19(24)10-6-17/h5-12,14H,2-4,13H2,1H3,(H2,26,28,29)
InChIKeyIXXYKULVXBTYIZ-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.64
Rot. Bonds8

About 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide

4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 21476795) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide
PubChem CID21476795
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide
SMILESCCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C23H22FN3O3S/c1-2-3-4-13-30-23-18(15-25)14-21(16-7-11-20(12-8-16)31(26,28)29)22(27-23)17-5-9-19(24)10-6-17/h5-12,14H,2-4,13H2,1H3,(H2,26,28,29)
InChIKeyIXXYKULVXBTYIZ-UHFFFAOYSA-N
XLogP4.64
TPSA106.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide (CID 21476795) is 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide is CCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)cc1C#N.
What is the InChIKey of 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide?
The InChIKey is IXXYKULVXBTYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-2-3-4-13-30-23-18(15-25)14-21(16-7-11-20(12-8-16)31(26,28)29)22(27-23)17-5-9-19(24)10-6-17/h5-12,14H,2-4,13H2,1H3,(H2,26,28,29).
What are the key properties of 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide?
4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 439.51 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-2-(4-fluorophenyl)-6-pentoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 21476795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).