N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid

C37H50N2O8S2 — CID 19754398

About N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid

N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid (PubChem CID 19754398) has the molecular formula C37H50N2O8S2 and a molecular weight of 714.95 g/mol. Its IUPAC name is N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid
• PubChem CID: 19754398
• Molecular Formula: C37H50N2O8S2
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.30
• IUPAC Name: N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid
• SMILES: CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(C(C)C)oc3ccc(NS(C)(=O)=O)cc23)cc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C30H42N2O5S.C7H8O3S/c1-6-8-17-32(18-9-7-2)19-10-20-36-25-14-11-23(12-15-25)29(33)28-26-21-24(31-38(5,34)35)13-16-27(26)37-30(28)22(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h11-16,21-22,31H,6-10,17-20H2,1-5H3;2-5H,1H3,(H,8,9,10)
• InChIKey: KKZQYUCJNRPAKA-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 143.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid?

The IUPAC name of N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid (CID 19754398) is N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid.

What is the SMILES notation for N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid?

The canonical SMILES for N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid is CCCCN(CCCC)CCCOc1ccc(C(=O)c2c(C(C)C)oc3ccc(NS(C)(=O)=O)cc23)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid?

The InChIKey is KKZQYUCJNRPAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5S.C7H8O3S/c1-6-8-17-32(18-9-7-2)19-10-20-36-25-14-11-23(12-15-25)29(33)28-26-21-24(31-38(5,34)35)13-16-27(26)37-30(28)22(3)4;1-6-2-4-7(5-3-6)11(8,9)10/h11-16,21-22,31H,6-10,17-20H2,1-5H3;2-5H,1H3,(H,8,9,10).

What are the key properties of N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid?

N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid has a molecular weight of 714.95 g/mol, XLogP of 8.07, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 19754398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).