N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid

C27H32N2O9S — CID 19759124

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid (PubChem CID 19759124) has the molecular formula C27H32N2O9S and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid
• PubChem CID: 19759124
• Molecular Formula: C27H32N2O9S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.18
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid
• SMILES: COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3ccccn3)cc2)cc1OC.O=C(O)C(=O)O
• InChI: InChI=1S/C25H30N2O5S.C2H2O4/c1-27(17-14-20-8-13-23(30-2)24(19-20)31-3)16-6-18-32-21-9-11-22(12-10-21)33(28,29)25-7-4-5-15-26-25;3-1(4)2(5)6/h4-5,7-13,15,19H,6,14,16-18H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: SVGDIUAYWFXXAS-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 152.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid (CID 19759124) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid is COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3ccccn3)cc2)cc1OC.O=C(O)C(=O)O.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid?

The InChIKey is SVGDIUAYWFXXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S.C2H2O4/c1-27(17-14-20-8-13-23(30-2)24(19-20)31-3)16-6-18-32-21-9-11-22(12-10-21)33(28,29)25-7-4-5-15-26-25;3-1(4)2(5)6/h4-5,7-13,15,19H,6,14,16-18H2,1-3H3;(H,3,4)(H,5,6).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid has a molecular weight of 560.63 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid is sourced from PubChem (CID 19759124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).