N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

C36H40N4O3S — CID 43918029

About N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide

N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (PubChem CID 43918029) has the molecular formula C36H40N4O3S and a molecular weight of 608.81 g/mol. Its IUPAC name is N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
• PubChem CID: 43918029
• Molecular Formula: C36H40N4O3S
• Molecular Weight: 608.81 g/mol
• Exact Mass: 608.28
• IUPAC Name: N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)NCc4ccc(CN5CCc6ccccc6C5)cc4)c3)CC2)cc1
• InChI: InChI=1S/C36H40N4O3S/c1-28-9-15-35(16-10-28)44(42,43)40-21-19-38(20-22-40)26-31-5-4-8-33(23-31)36(41)37-24-29-11-13-30(14-12-29)25-39-18-17-32-6-2-3-7-34(32)27-39/h2-16,23H,17-22,24-27H2,1H3,(H,37,41)
• InChIKey: MJYPECHSYVEPJJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.81
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?

The IUPAC name of N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide (CID 43918029) is N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide.

What is the SMILES notation for N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?

The canonical SMILES for N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(C(=O)NCc4ccc(CN5CCc6ccccc6C5)cc4)c3)CC2)cc1.

What is the InChIKey of N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?

The InChIKey is MJYPECHSYVEPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O3S/c1-28-9-15-35(16-10-28)44(42,43)40-21-19-38(20-22-40)26-31-5-4-8-33(23-31)36(41)37-24-29-11-13-30(14-12-29)25-39-18-17-32-6-2-3-7-34(32)27-39/h2-16,23H,17-22,24-27H2,1H3,(H,37,41).

What are the key properties of N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide?

N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide has a molecular weight of 608.81 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 43918029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).