[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate

C35H42Cl2N2O9S — CID 71716539

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 71716539) has the molecular formula C35H42Cl2N2O9S and a molecular weight of 737.70 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate
• PubChem CID: 71716539
• Molecular Formula: C35H42Cl2N2O9S
• Molecular Weight: 737.70 g/mol
• Exact Mass: 736.20
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate
• SMILES: COc1ccc(CC[C@@H](OC(=O)C2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC
• InChI: InChI=1S/C35H42Cl2N2O9S/c1-44-32-12-10-24(20-33(32)45-2)9-11-31(25-6-5-7-26(21-25)47-19-16-38-14-17-46-18-15-38)48-35(41)30-8-3-4-13-39(30)49(42,43)27-22-28(36)34(40)29(37)23-27/h5-7,10,12,20-23,30-31,40H,3-4,8-9,11,13-19H2,1-2H3/t30?,31-/m1/s1
• InChIKey: TVGYPBVOGSTTOF-NLIBRCFJSA-N
• XLogP: 5.89
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate (CID 71716539) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate is COc1ccc(CC[C@@H](OC(=O)C2CCCCN2S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)c2cccc(OCCN3CCOCC3)c2)cc1OC.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate?

The InChIKey is TVGYPBVOGSTTOF-NLIBRCFJSA-N. The full InChI is InChI=1S/C35H42Cl2N2O9S/c1-44-32-12-10-24(20-33(32)45-2)9-11-31(25-6-5-7-26(21-25)47-19-16-38-14-17-46-18-15-38)48-35(41)30-8-3-4-13-39(30)49(42,43)27-22-28(36)34(40)29(37)23-27/h5-7,10,12,20-23,30-31,40H,3-4,8-9,11,13-19H2,1-2H3/t30?,31-/m1/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 737.70 g/mol, XLogP of 5.89, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] 1-(3,5-dichloro-4-hydroxyphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 71716539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).