3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

C30H36N6O3S — CID 118548761

About 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide

3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118548761) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
• PubChem CID: 118548761
• Molecular Formula: C30H36N6O3S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.26
• IUPAC Name: 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(N2CC(NS(=O)(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1
• InChI: InChI=1S/C30H36N6O3S/c31-29(32)25-10-7-11-27(18-25)36-22-26(33-40(38,39)28-12-5-2-6-13-28)21-35(30(36)37)20-24-14-16-34(17-15-24)19-23-8-3-1-4-9-23/h1-13,18,24,26,33H,14-17,19-22H2,(H3,31,32)
• InChIKey: FMYZVNGLLMHTNV-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?

The IUPAC name of 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118548761) is 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide.

What is the SMILES notation for 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?

The canonical SMILES for 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(NS(=O)(=O)c3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1.

What is the InChIKey of 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?

The InChIKey is FMYZVNGLLMHTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3S/c31-29(32)25-10-7-11-27(18-25)36-22-26(33-40(38,39)28-12-5-2-6-13-28)21-35(30(36)37)20-24-14-16-34(17-15-24)19-23-8-3-1-4-9-23/h1-13,18,24,26,33H,14-17,19-22H2,(H3,31,32).

What are the key properties of 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide?

3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 560.72 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(benzenesulfonamido)-3-[(1-benzylpiperidin-4-yl)methyl]-2-oxo-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118548761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).