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

C26H23ClN4O3S — CID 147719942

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

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine (PubChem CID 147719942) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine
• PubChem CID: 147719942
• Molecular Formula: C26H23ClN4O3S
• Molecular Weight: 507.02 g/mol
• Exact Mass: 506.12
• IUPAC Name: 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine
• SMILES: N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(CO)cc2)c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C26H23ClN4O3S/c27-22-12-10-21(11-13-22)25-24(20-8-6-18(17-32)7-9-20)14-19(15-29-25)16-30-26(28)31-35(33,34)23-4-2-1-3-5-23/h1-15,32H,16-17H2,(H3,28,30,31)
• InChIKey: GWJHIOAIHNPTDZ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.02
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
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-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine?

The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine (CID 147719942) is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine.

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

The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(CO)cc2)c1)NS(=O)(=O)c1ccccc1.

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

The InChIKey is GWJHIOAIHNPTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c27-22-12-10-21(11-13-22)25-24(20-8-6-18(17-32)7-9-20)14-19(15-29-25)16-30-26(28)31-35(33,34)23-4-2-1-3-5-23/h1-15,32H,16-17H2,(H3,28,30,31).

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

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine has a molecular weight of 507.02 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 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-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 147719942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).