4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide

C34H30Cl2N4O4S — CID 22380947

About 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide

4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide (PubChem CID 22380947) has the molecular formula C34H30Cl2N4O4S and a molecular weight of 661.61 g/mol. Its IUPAC name is 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 22380947
• Molecular Formula: C34H30Cl2N4O4S
• Molecular Weight: 661.61 g/mol
• Exact Mass: 660.14
• IUPAC Name: 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide
• SMILES: [H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cc3-c3ccc(C(=O)NCC(C)C)cc3)ccc2c1
• InChI: InChI=1S/C34H30Cl2N4O4S/c1-20(2)19-39-34(41)22-5-3-21(4-6-22)29-17-26(40-45(42,43)28-12-13-30(35)31(36)18-28)10-14-32(29)44-27-11-9-23-15-25(33(37)38)8-7-24(23)16-27/h3-18,20,40H,19H2,1-2H3,(H3,37,38)(H,39,41)
• InChIKey: KJMMNQLPWIZEHH-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 134.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
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 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide (CID 22380947) is 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide is [H]/N=C(\N)c1ccc2cc(Oc3ccc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)cc3-c3ccc(C(=O)NCC(C)C)cc3)ccc2c1.

What is the InChIKey of 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide?

The InChIKey is KJMMNQLPWIZEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O4S/c1-20(2)19-39-34(41)22-5-3-21(4-6-22)29-17-26(40-45(42,43)28-12-13-30(35)31(36)18-28)10-14-32(29)44-27-11-9-23-15-25(33(37)38)8-7-24(23)16-27/h3-18,20,40H,19H2,1-2H3,(H3,37,38)(H,39,41).

What are the key properties of 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide?

4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide has a molecular weight of 661.61 g/mol, XLogP of 8.08, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6-carbamimidoylnaphthalen-2-yl)oxy-5-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 22380947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).