4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

C34H37FN2O5S — CID 54297350

About 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (PubChem CID 54297350) has the molecular formula C34H37FN2O5S and a molecular weight of 604.74 g/mol. Its IUPAC name is 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
• PubChem CID: 54297350
• Molecular Formula: C34H37FN2O5S
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.24
• IUPAC Name: 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
• SMILES: CCCC1(CCc2ccc(F)cc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C34H37FN2O5S/c1-5-18-34(19-17-23-9-13-26(35)14-10-23)21-29(38)30(32(39)42-34)31(33(2,3)4)25-7-6-8-27(20-25)37-43(40,41)28-15-11-24(22-36)12-16-28/h6-16,20,30-31,37H,5,17-19,21H2,1-4H3
• InChIKey: SBSGRWIHJPVFBC-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 113.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (CID 54297350) is 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccc(F)cc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C(C)(C)C)C(=O)O1.

What is the InChIKey of 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?

The InChIKey is SBSGRWIHJPVFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN2O5S/c1-5-18-34(19-17-23-9-13-26(35)14-10-23)21-29(38)30(32(39)42-34)31(33(2,3)4)25-7-6-8-27(20-25)37-43(40,41)28-15-11-24(22-36)12-16-28/h6-16,20,30-31,37H,5,17-19,21H2,1-4H3.

What are the key properties of 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?

4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide has a molecular weight of 604.74 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[3-[1-[6-[2-(4-fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54297350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).