N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine

C31H38N2O5S — CID 14751773

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 14751773) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
• PubChem CID: 14751773
• Molecular Formula: C31H38N2O5S
• Molecular Weight: 550.72 g/mol
• Exact Mass: 550.25
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
• SMILES: COc1ccc(CCNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)c(C)n4ccccc34)cc2)cc1OC
• InChI: InChI=1S/C31H38N2O5S/c1-22(2)30-23(3)33-19-7-6-9-27(33)31(30)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32-18-16-24-10-15-28(36-4)29(21-24)37-5/h6-7,9-15,19,21-22,32H,8,16-18,20H2,1-5H3
• InChIKey: DSEJGXNRPCEAIU-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.72
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (CID 14751773) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is COc1ccc(CCNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)c(C)n4ccccc34)cc2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?

The InChIKey is DSEJGXNRPCEAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-22(2)30-23(3)33-19-7-6-9-27(33)31(30)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32-18-16-24-10-15-28(36-4)29(21-24)37-5/h6-7,9-15,19,21-22,32H,8,16-18,20H2,1-5H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 550.72 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 14751773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).