1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine

C29H30N4O3S — CID 163472176

About 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine

1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine (PubChem CID 163472176) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
• PubChem CID: 163472176
• Molecular Formula: C29H30N4O3S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.20
• IUPAC Name: 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
• SMILES: Cc1ccc(-c2ncc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cc2-c2ccc(OC(C)C)cc2)cc1
• InChI: InChI=1S/C29H30N4O3S/c1-20(2)36-25-15-13-23(14-16-25)27-17-22(18-31-28(27)24-11-9-21(3)10-12-24)19-32-29(30)33-37(34,35)26-7-5-4-6-8-26/h4-18,20H,19H2,1-3H3,(H3,30,32,33)
• InChIKey: BXKSBLTZWQDQKF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 106.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
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 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine?

The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine (CID 163472176) is 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine.

What is the SMILES notation for 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine?

The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine is Cc1ccc(-c2ncc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cc2-c2ccc(OC(C)C)cc2)cc1.

What is the InChIKey of 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine?

The InChIKey is BXKSBLTZWQDQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-20(2)36-25-15-13-23(14-16-25)27-17-22(18-31-28(27)24-11-9-21(3)10-12-24)19-32-29(30)33-37(34,35)26-7-5-4-6-8-26/h4-18,20H,19H2,1-3H3,(H3,30,32,33).

What are the key properties of 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine?

1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 514.65 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 163472176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).