2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C23H31Cl2F3N4O3S — CID 46179204

About 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 46179204) has the molecular formula C23H31Cl2F3N4O3S and a molecular weight of 571.49 g/mol. Its IUPAC name is 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
• PubChem CID: 46179204
• Molecular Formula: C23H31Cl2F3N4O3S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.14
• IUPAC Name: 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
• SMILES: Cc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1c(Cl)cc(CCCOC2CCN(C)CC2)cc1Cl
• InChI: InChI=1S/C23H31Cl2F3N4O3S/c1-15-21(16(2)31(4)29-15)32(14-23(26,27)28)36(33,34)22-19(24)12-17(13-20(22)25)6-5-11-35-18-7-9-30(3)10-8-18/h12-13,18H,5-11,14H2,1-4H3
• InChIKey: RYJPWHHWIOKQFO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
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 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?

The IUPAC name of 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 46179204) is 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

What is the SMILES notation for 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?

The canonical SMILES for 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(CC(F)(F)F)S(=O)(=O)c1c(Cl)cc(CCCOC2CCN(C)CC2)cc1Cl.

What is the InChIKey of 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?

The InChIKey is RYJPWHHWIOKQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2F3N4O3S/c1-15-21(16(2)31(4)29-15)32(14-23(26,27)28)36(33,34)22-19(24)12-17(13-20(22)25)6-5-11-35-18-7-9-30(3)10-8-18/h12-13,18H,5-11,14H2,1-4H3.

What are the key properties of 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?

2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 571.49 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(2,2,2-trifluoroethyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 46179204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).