N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine

C32H40N2O6S — CID 15163128

About N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine

N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine (PubChem CID 15163128) has the molecular formula C32H40N2O6S and a molecular weight of 580.75 g/mol. Its IUPAC name is N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

• Compound Name: N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine
• PubChem CID: 15163128
• Molecular Formula: C32H40N2O6S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.26
• IUPAC Name: N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine
• SMILES: COc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc(OC)c1OC
• InChI: InChI=1S/C32H40N2O6S/c1-23(2)27-22-34-17-8-7-10-28(34)32(27)41(35,36)26-13-11-25(12-14-26)40-19-9-16-33(3)18-15-24-20-29(37-4)31(39-6)30(21-24)38-5/h7-8,10-14,17,20-23H,9,15-16,18-19H2,1-6H3
• InChIKey: GJEPQFFTPWRSOJ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine?

The IUPAC name of N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine (CID 15163128) is N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine.

What is the SMILES notation for N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine?

The canonical SMILES for N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine is COc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc(OC)c1OC.

What is the InChIKey of N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine?

The InChIKey is GJEPQFFTPWRSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O6S/c1-23(2)27-22-34-17-8-7-10-28(34)32(27)41(35,36)26-13-11-25(12-14-26)40-19-9-16-33(3)18-15-24-20-29(37-4)31(39-6)30(21-24)38-5/h7-8,10-14,17,20-23H,9,15-16,18-19H2,1-6H3.

What are the key properties of N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine?

N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine has a molecular weight of 580.75 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 15163128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).