3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide

C27H28N6O4S — CID 58899103

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

3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide (PubChem CID 58899103) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
• PubChem CID: 58899103
• Molecular Formula: C27H28N6O4S
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.19
• IUPAC Name: 3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1cccc(COc2c(C)ncc(CNc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2CO)c1
• InChI: InChI=1S/C27H28N6O4S/c1-17-26(37-16-18-5-4-6-19(11-18)27(28)29)23(15-34)21(13-31-17)14-33-25-10-9-20(12-32-25)22-7-2-3-8-24(22)38(30,35)36/h2-13,34H,14-16H2,1H3,(H3,28,29)(H,32,33)(H2,30,35,36)
• InChIKey: NJHFFKOYRDQOCN-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 177.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.07
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-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide?

The IUPAC name of 3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide (CID 58899103) is 3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide.

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

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

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

The InChIKey is NJHFFKOYRDQOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-17-26(37-16-18-5-4-6-19(11-18)27(28)29)23(15-34)21(13-31-17)14-33-25-10-9-20(12-32-25)22-7-2-3-8-24(22)38(30,35)36/h2-13,34H,14-16H2,1H3,(H3,28,29)(H,32,33)(H2,30,35,36).

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

3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide has a molecular weight of 532.63 g/mol, XLogP of 3.07, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(hydroxymethyl)-2-methyl-5-[[[5-(2-sulfamoylphenyl)-2-pyridinyl]amino]methyl]-3-pyridinyl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 58899103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).