1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one

C32H45NO9S — CID 18643870

About 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one

1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (PubChem CID 18643870) has the molecular formula C32H45NO9S and a molecular weight of 619.78 g/mol. Its IUPAC name is 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.

Molecular Properties

• Compound Name: 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
• PubChem CID: 18643870
• Molecular Formula: C32H45NO9S
• Molecular Weight: 619.78 g/mol
• Exact Mass: 619.28
• IUPAC Name: 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one
• SMILES: CCCOc1c(OCCN2CCCCC2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O
• InChI: InChI=1S/C32H45NO9S/c1-6-15-41-32-29(40-16-14-33-12-8-7-9-13-33)19-24(20-30(32)43(35,36)21-22(2)34)26-11-10-25(42-26)23-17-27(37-3)31(39-5)28(18-23)38-4/h17-20,25-26H,6-16,21H2,1-5H3/t25-,26-/m0/s1
• InChIKey: FICNCGSCWYPETR-UIOOFZCWSA-N
• XLogP: 5.32
• TPSA: 109.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.78
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?

The IUPAC name of 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one (CID 18643870) is 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one.

What is the SMILES notation for 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?

The canonical SMILES for 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is CCCOc1c(OCCN2CCCCC2)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CC(C)=O.

What is the InChIKey of 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?

The InChIKey is FICNCGSCWYPETR-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H45NO9S/c1-6-15-41-32-29(40-16-14-33-12-8-7-9-13-33)19-24(20-30(32)43(35,36)21-22(2)34)26-11-10-25(42-26)23-17-27(37-3)31(39-5)28(18-23)38-4/h17-20,25-26H,6-16,21H2,1-5H3/t25-,26-/m0/s1.

What are the key properties of 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one?

1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one has a molecular weight of 619.78 g/mol, XLogP of 5.32, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-piperidin-1-ylethoxy)-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenyl]sulfonylpropan-2-one is sourced from PubChem (CID 18643870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).