4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C29H28F3N3O4S — CID 154721114

About 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 154721114) has the molecular formula C29H28F3N3O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• PubChem CID: 154721114
• Molecular Formula: C29H28F3N3O4S
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.18
• IUPAC Name: 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• SMILES: COc1ccc(C(=O)CCCCCc2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
• InChI: InChI=1S/C29H28F3N3O4S/c1-39-24-15-11-22(12-16-24)27(36)6-4-2-3-5-20-7-9-21(10-8-20)26-19-28(29(30,31)32)34-35(26)23-13-17-25(18-14-23)40(33,37)38/h7-19H,2-6H2,1H3,(H2,33,37,38)
• InChIKey: SIUPNHLKVTXJLZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 104.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

The IUPAC name of 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 154721114) is 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1ccc(C(=O)CCCCCc2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1.

What is the InChIKey of 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

The InChIKey is SIUPNHLKVTXJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4S/c1-39-24-15-11-22(12-16-24)27(36)6-4-2-3-5-20-7-9-21(10-8-20)26-19-28(29(30,31)32)34-35(26)23-13-17-25(18-14-23)40(33,37)38/h7-19H,2-6H2,1H3,(H2,33,37,38).

What are the key properties of 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?

4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 571.62 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[6-(4-methoxyphenyl)-6-oxohexyl]phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 154721114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).