N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide

C28H28N6O3S — CID 10165309

About N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide

N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide (PubChem CID 10165309) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide
• PubChem CID: 10165309
• Molecular Formula: C28H28N6O3S
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.19
• IUPAC Name: N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(-c2cc(C(=O)Nc3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cn3)ccn2)c1
• InChI: InChI=1S/C28H28N6O3S/c1-28(2,3)34-38(36,37)24-10-5-4-9-22(24)21-11-12-25(32-17-21)33-27(35)20-13-14-31-23(16-20)18-7-6-8-19(15-18)26(29)30/h4-17,34H,1-3H3,(H3,29,30)(H,32,33,35)
• InChIKey: JXOIEMRXHXCRHF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 150.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide?

The IUPAC name of N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide (CID 10165309) is N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide?

The canonical SMILES for N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide is [H]/N=C(\N)c1cccc(-c2cc(C(=O)Nc3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cn3)ccn2)c1.

What is the InChIKey of N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide?

The InChIKey is JXOIEMRXHXCRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-28(2,3)34-38(36,37)24-10-5-4-9-22(24)21-11-12-25(32-17-21)33-27(35)20-13-14-31-23(16-20)18-7-6-8-19(15-18)26(29)30/h4-17,34H,1-3H3,(H3,29,30)(H,32,33,35).

What are the key properties of N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide?

N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide has a molecular weight of 528.64 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]-2-(3-carbamimidoylphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 10165309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).