N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine

C32H39NO6S — CID 152759009

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine (PubChem CID 152759009) has the molecular formula C32H39NO6S and a molecular weight of 565.73 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine
• PubChem CID: 152759009
• Molecular Formula: C32H39NO6S
• Molecular Weight: 565.73 g/mol
• Exact Mass: 565.25
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine
• SMILES: COc1ccc(CCN(C)CCCCOc2ccc(S(=O)(=O)c3c(C(C)C)oc4ccccc34)cc2)cc1OC
• InChI: InChI=1S/C32H39NO6S/c1-23(2)31-32(27-10-6-7-11-28(27)39-31)40(34,35)26-15-13-25(14-16-26)38-21-9-8-19-33(3)20-18-24-12-17-29(36-4)30(22-24)37-5/h6-7,10-17,22-23H,8-9,18-21H2,1-5H3
• InChIKey: DUMKPVIBYWZPCM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 78.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.73
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
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]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine (CID 152759009) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine is COc1ccc(CCN(C)CCCCOc2ccc(S(=O)(=O)c3c(C(C)C)oc4ccccc34)cc2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine?

The InChIKey is DUMKPVIBYWZPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO6S/c1-23(2)31-32(27-10-6-7-11-28(27)39-31)40(34,35)26-15-13-25(14-16-26)38-21-9-8-19-33(3)20-18-24-12-17-29(36-4)30(22-24)37-5/h6-7,10-17,22-23H,8-9,18-21H2,1-5H3.

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine has a molecular weight of 565.73 g/mol, XLogP of 6.74, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine is sourced from PubChem (CID 152759009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).