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

C22H30Cl2F2N4O3S — CID 58561125

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

2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561125) has the molecular formula C22H30Cl2F2N4O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
• PubChem CID: 58561125
• Molecular Formula: C22H30Cl2F2N4O3S
• Molecular Weight: 539.48 g/mol
• Exact Mass: 538.14
• IUPAC Name: 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
• SMILES: Cc1nn(C)c(C)c1N(C(F)F)S(=O)(=O)c1c(Cl)cc(CCCOC2CCN(C)CC2)cc1Cl
• InChI: InChI=1S/C22H30Cl2F2N4O3S/c1-14-20(15(2)29(4)27-14)30(22(25)26)34(31,32)21-18(23)12-16(13-19(21)24)6-5-11-33-17-7-9-28(3)10-8-17/h12-13,17,22H,5-11H2,1-4H3
• InChIKey: PGRFAUBJFXTXLR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561125) is 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

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

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

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

The InChIKey is PGRFAUBJFXTXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2F2N4O3S/c1-14-20(15(2)29(4)27-14)30(22(25)26)34(31,32)21-18(23)12-16(13-19(21)24)6-5-11-33-17-7-9-28(3)10-8-17/h12-13,17,22H,5-11H2,1-4H3.

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

2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 539.48 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-(difluoromethyl)-4-[3-(1-methylpiperidin-4-yl)oxypropyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).