1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea

C32H44N6O4S — CID 22220209

About 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea

1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea (PubChem CID 22220209) has the molecular formula C32H44N6O4S and a molecular weight of 608.81 g/mol. Its IUPAC name is 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea
• PubChem CID: 22220209
• Molecular Formula: C32H44N6O4S
• Molecular Weight: 608.81 g/mol
• Exact Mass: 608.31
• IUPAC Name: 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea
• SMILES: CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCC(NCC(O)c4ccc(C)nc4)CC3)cc2)cc1
• InChI: InChI=1S/C32H44N6O4S/c1-3-4-5-6-19-33-32(40)36-27-11-15-30(16-12-27)43(41,42)37-28-9-13-29(14-10-28)38-20-17-26(18-21-38)35-23-31(39)25-8-7-24(2)34-22-25/h7-16,22,26,31,35,37,39H,3-6,17-21,23H2,1-2H3,(H2,33,36,40)
• InChIKey: NTAXMQQLVCCJDV-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 135.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.81
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea?

The IUPAC name of 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea (CID 22220209) is 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea.

What is the SMILES notation for 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea?

The canonical SMILES for 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea is CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCC(NCC(O)c4ccc(C)nc4)CC3)cc2)cc1.

What is the InChIKey of 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea?

The InChIKey is NTAXMQQLVCCJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4S/c1-3-4-5-6-19-33-32(40)36-27-11-15-30(16-12-27)43(41,42)37-28-9-13-29(14-10-28)38-20-17-26(18-21-38)35-23-31(39)25-8-7-24(2)34-22-25/h7-16,22,26,31,35,37,39H,3-6,17-21,23H2,1-2H3,(H2,33,36,40).

What are the key properties of 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea?

1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea has a molecular weight of 608.81 g/mol, XLogP of 5.18, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea is sourced from PubChem (CID 22220209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).