N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide

C23H32N6O6S — CID 174549203

About N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide

N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide (PubChem CID 174549203) has the molecular formula C23H32N6O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
• PubChem CID: 174549203
• Molecular Formula: C23H32N6O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
• SMILES: [H]/N=C(\N)N(C(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1)S(N)(=O)=O
• InChI: InChI=1S/C23H32N6O6S/c1-33-19-9-8-18(20(34-2)21(19)35-3)15-28-12-10-27(11-13-28)14-16-4-6-17(7-5-16)22(30)29(23(24)25)36(26,31)32/h4-9H,10-15H2,1-3H3,(H3,24,25)(H2,26,31,32)
• InChIKey: YKFOWOKBPNZVJY-UHFFFAOYSA-N
• XLogP: 0.57
• TPSA: 164.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?

The IUPAC name of N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide (CID 174549203) is N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide.

What is the SMILES notation for N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?

The canonical SMILES for N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide is [H]/N=C(\N)N(C(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1)S(N)(=O)=O.

What is the InChIKey of N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?

The InChIKey is YKFOWOKBPNZVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O6S/c1-33-19-9-8-18(20(34-2)21(19)35-3)15-28-12-10-27(11-13-28)14-16-4-6-17(7-5-16)22(30)29(23(24)25)36(26,31)32/h4-9H,10-15H2,1-3H3,(H3,24,25)(H2,26,31,32).

What are the key properties of N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide?

N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 520.61 g/mol, XLogP of 0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-carbamimidoyl-N-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 174549203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).