2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid

C41H53IN4O7S2 — CID 135375365

About 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid

2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid (PubChem CID 135375365) has the molecular formula C41H53IN4O7S2 and a molecular weight of 904.93 g/mol. Its IUPAC name is 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid
• PubChem CID: 135375365
• Molecular Formula: C41H53IN4O7S2
• Molecular Weight: 904.93 g/mol
• Exact Mass: 904.24
• IUPAC Name: 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid
• SMILES: CCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCC(I)N3CC(C)C)cc1.CS(=O)(=O)O
• InChI: InChI=1S/C40H49IN4O4S.CH4O3S/c1-5-19-44-28-42-25-35(44)27-50(47)37-15-11-34(12-16-37)43-40(46)32-10-18-39(41)45(26-29(3)4)38-17-9-31(23-33(38)24-32)30-7-13-36(14-8-30)49-22-21-48-20-6-2;1-5(2,3)4/h7-9,11-17,23-25,28-29,39H,5-6,10,18-22,26-27H2,1-4H3,(H,43,46);1H3,(H,2,3,4)
• InChIKey: HYBONARTPUSXJS-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.93
LogP ≤ 5	8.62
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid?

The IUPAC name of 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid (CID 135375365) is 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid.

What is the SMILES notation for 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid?

The canonical SMILES for 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid is CCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCC(I)N3CC(C)C)cc1.CS(=O)(=O)O.

What is the InChIKey of 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid?

The InChIKey is HYBONARTPUSXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49IN4O4S.CH4O3S/c1-5-19-44-28-42-25-35(44)27-50(47)37-15-11-34(12-16-37)43-40(46)32-10-18-39(41)45(26-29(3)4)38-17-9-31(23-33(38)24-32)30-7-13-36(14-8-30)49-22-21-48-20-6-2;1-5(2,3)4/h7-9,11-17,23-25,28-29,39H,5-6,10,18-22,26-27H2,1-4H3,(H,43,46);1H3,(H,2,3,4).

What are the key properties of 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid?

2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid has a molecular weight of 904.93 g/mol, XLogP of 8.62, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-1-(2-methylpropyl)-8-[4-(2-propoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide;methanesulfonic acid is sourced from PubChem (CID 135375365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).