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

C28H27ClN4O3S — CID 134227610

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

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine (PubChem CID 134227610) has the molecular formula C28H27ClN4O3S and a molecular weight of 535.07 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
• PubChem CID: 134227610
• Molecular Formula: C28H27ClN4O3S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.15
• IUPAC Name: 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
• SMILES: CC(C)Oc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cnc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C28H27ClN4O3S/c1-19(2)36-24-14-10-21(11-15-24)26-16-20(17-31-27(26)22-8-12-23(29)13-9-22)18-32-28(30)33-37(34,35)25-6-4-3-5-7-25/h3-17,19H,18H2,1-2H3,(H3,30,32,33)
• InChIKey: WBXSCDKSPDPAFJ-UHFFFAOYSA-N
• XLogP: 5.65
• 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	535.07
LogP ≤ 5	5.65
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-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine?

The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine (CID 134227610) is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine.

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

The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine is CC(C)Oc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cnc2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is WBXSCDKSPDPAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3S/c1-19(2)36-24-14-10-21(11-15-24)26-16-20(17-31-27(26)22-8-12-23(29)13-9-22)18-32-28(30)33-37(34,35)25-6-4-3-5-7-25/h3-17,19H,18H2,1-2H3,(H3,30,32,33).

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

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 535.07 g/mol, XLogP of 5.65, 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-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134227610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).