N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide

C30H45N3O6S — CID 10257535

About N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide

N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide (PubChem CID 10257535) has the molecular formula C30H45N3O6S and a molecular weight of 575.77 g/mol. Its IUPAC name is N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide.

Molecular Properties

• Compound Name: N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide
• PubChem CID: 10257535
• Molecular Formula: C30H45N3O6S
• Molecular Weight: 575.77 g/mol
• Exact Mass: 575.30
• IUPAC Name: N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide
• SMILES: CCCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1
• InChI: InChI=1S/C30H45N3O6S/c1-2-3-4-5-6-7-8-30(36)32-25-9-15-29(16-10-25)40(37,38)33-19-17-24(18-20-33)21-31-22-27(35)23-39-28-13-11-26(34)12-14-28/h9-16,24,27,31,34-35H,2-8,17-23H2,1H3,(H,32,36)/t27-/m0/s1
• InChIKey: IVRNJAWMAKJWBE-MHZLTWQESA-N
• XLogP: 4.51
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.77
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide?

The IUPAC name of N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide (CID 10257535) is N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide.

What is the SMILES notation for N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide?

The canonical SMILES for N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide is CCCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCC(CNC[C@H](O)COc3ccc(O)cc3)CC2)cc1.

What is the InChIKey of N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide?

The InChIKey is IVRNJAWMAKJWBE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H45N3O6S/c1-2-3-4-5-6-7-8-30(36)32-25-9-15-29(16-10-25)40(37,38)33-19-17-24(18-20-33)21-31-22-27(35)23-39-28-13-11-26(34)12-14-28/h9-16,24,27,31,34-35H,2-8,17-23H2,1H3,(H,32,36)/t27-/m0/s1.

What are the key properties of N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide?

N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide has a molecular weight of 575.77 g/mol, XLogP of 4.51, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]nonanamide is sourced from PubChem (CID 10257535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).