6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide

C25H29ClN4O5S — CID 164609128

About 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide

6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 164609128) has the molecular formula C25H29ClN4O5S and a molecular weight of 533.05 g/mol. Its IUPAC name is 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
• PubChem CID: 164609128
• Molecular Formula: C25H29ClN4O5S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.15
• IUPAC Name: 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
• SMILES: CCOc1ccc(Oc2cc(S(=O)(=O)N(C)C)cnc2N2CCC(Oc3ccc(Cl)nc3)CC2)cc1
• InChI: InChI=1S/C25H29ClN4O5S/c1-4-33-18-5-7-19(8-6-18)35-23-15-22(36(31,32)29(2)3)17-28-25(23)30-13-11-20(12-14-30)34-21-9-10-24(26)27-16-21/h5-10,15-17,20H,4,11-14H2,1-3H3
• InChIKey: JELXTHDXRRKUTN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 94.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide?

The IUPAC name of 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide (CID 164609128) is 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide.

What is the SMILES notation for 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide?

The canonical SMILES for 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide is CCOc1ccc(Oc2cc(S(=O)(=O)N(C)C)cnc2N2CCC(Oc3ccc(Cl)nc3)CC2)cc1.

What is the InChIKey of 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide?

The InChIKey is JELXTHDXRRKUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5S/c1-4-33-18-5-7-19(8-6-18)35-23-15-22(36(31,32)29(2)3)17-28-25(23)30-13-11-20(12-14-30)34-21-9-10-24(26)27-16-21/h5-10,15-17,20H,4,11-14H2,1-3H3.

What are the key properties of 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide?

6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 533.05 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 164609128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).