3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide

C31H36N6O4S — CID 58636657

About 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide

3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 58636657) has the molecular formula C31H36N6O4S and a molecular weight of 588.73 g/mol. Its IUPAC name is 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
• PubChem CID: 58636657
• Molecular Formula: C31H36N6O4S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.25
• IUPAC Name: 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cn3)c2CO)c1
• InChI: InChI=1S/C31H36N6O4S/c1-20-29(41-19-21-8-7-9-22(14-21)30(32)33)26(18-38)24(16-34-20)17-36-28-13-12-23(15-35-28)25-10-5-6-11-27(25)42(39,40)37-31(2,3)4/h5-16,37-38H,17-19H2,1-4H3,(H3,32,33)(H,35,36)
• InChIKey: QUJLEXODHOASDB-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 163.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?

The IUPAC name of 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 58636657) is 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide.

What is the SMILES notation for 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?

The canonical SMILES for 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(=O)(=O)NC(C)(C)C)cn3)c2CO)c1.

What is the InChIKey of 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?

The InChIKey is QUJLEXODHOASDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4S/c1-20-29(41-19-21-8-7-9-22(14-21)30(32)33)26(18-38)24(16-34-20)17-36-28-13-12-23(15-35-28)25-10-5-6-11-27(25)42(39,40)37-31(2,3)4/h5-16,37-38H,17-19H2,1-4H3,(H3,32,33)(H,35,36).

What are the key properties of 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide?

3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 588.73 g/mol, XLogP of 4.50, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[[5-[2-(tert-butylsulfamoyl)phenyl]-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 58636657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).