N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide

C30H45N3O7S — CID 5116024

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide (PubChem CID 5116024) has the molecular formula C30H45N3O7S and a molecular weight of 591.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide
• PubChem CID: 5116024
• Molecular Formula: C30H45N3O7S
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.30
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide
• SMILES: CCCCCCCCS(=O)(=O)N(CCN1CCOCC1)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1
• InChI: InChI=1S/C30H45N3O7S/c1-3-4-5-6-7-8-19-41(35,36)33(14-13-31-15-17-37-18-16-31)23-30(34)32(22-27-11-9-25(2)40-27)21-26-10-12-28-29(20-26)39-24-38-28/h9-12,20H,3-8,13-19,21-24H2,1-2H3
• InChIKey: MEEDFWUQUUXUOA-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 101.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	4.17
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-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide (CID 5116024) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide is CCCCCCCCS(=O)(=O)N(CCN1CCOCC1)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C)o1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide?

The InChIKey is MEEDFWUQUUXUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O7S/c1-3-4-5-6-7-8-19-41(35,36)33(14-13-31-15-17-37-18-16-31)23-30(34)32(22-27-11-9-25(2)40-27)21-26-10-12-28-29(20-26)39-24-38-28/h9-12,20H,3-8,13-19,21-24H2,1-2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide has a molecular weight of 591.77 g/mol, XLogP of 4.17, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methylfuran-2-yl)methyl]-2-[2-morpholin-4-ylethyl(octylsulfonyl)amino]acetamide is sourced from PubChem (CID 5116024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).