N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid

C29H29Cl2F3N2O7S — CID 160688914

About N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid

N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid (PubChem CID 160688914) has the molecular formula C29H29Cl2F3N2O7S and a molecular weight of 677.53 g/mol. Its IUPAC name is N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid
• PubChem CID: 160688914
• Molecular Formula: C29H29Cl2F3N2O7S
• Molecular Weight: 677.53 g/mol
• Exact Mass: 676.10
• IUPAC Name: N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid
• SMILES: C.CS(=O)(=O)NCc1cccc(-c2ccc3c(CNCCO)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H24Cl2N2O5S.C2HF3O2.CH4/c1-36(33,34)30-14-16-3-2-4-17(11-16)18-5-7-20-22(15-29-9-10-31)26(35-24(20)12-18)25(32)21-8-6-19(27)13-23(21)28;3-2(4,5)1(6)7;/h2-8,11-13,29-31H,9-10,14-15H2,1H3;(H,6,7);1H4
• InChIKey: WRULXWLIXVFURR-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.53
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
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-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid (CID 160688914) is N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid is C.CS(=O)(=O)NCc1cccc(-c2ccc3c(CNCCO)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid?

The InChIKey is WRULXWLIXVFURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5S.C2HF3O2.CH4/c1-36(33,34)30-14-16-3-2-4-17(11-16)18-5-7-20-22(15-29-9-10-31)26(35-24(20)12-18)25(32)21-8-6-19(27)13-23(21)28;3-2(4,5)1(6)7;/h2-8,11-13,29-31H,9-10,14-15H2,1H3;(H,6,7);1H4.

What are the key properties of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid?

N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid has a molecular weight of 677.53 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160688914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).