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

C25H19Cl2FN4O2S — CID 134228117

IUPAC1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2F)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H19Cl2FN4O2S/c26-18-8-6-17(7-9-18)22-12-16(14-30-24(22)21-11-10-19(27)13-23(21)28)15-31-25(29)32-35(33,34)20-4-2-1-3-5-20/h1-14H,15H2,(H3,29,31,32)
InChIKeyPNCQRMZRBKGBDF-UHFFFAOYSA-N
MW529.42 g/mol
LogP5.65
Rot. Bonds6

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

1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine (PubChem CID 134228117) has the molecular formula C25H19Cl2FN4O2S and a molecular weight of 529.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine
PubChem CID134228117
Molecular FormulaC25H19Cl2FN4O2S
Molecular Weight529.42 g/mol
Exact Mass528.06
IUPAC Name1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2F)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H19Cl2FN4O2S/c26-18-8-6-17(7-9-18)22-12-16(14-30-24(22)21-11-10-19(27)13-23(21)28)15-31-25(29)32-35(33,34)20-4-2-1-3-5-20/h1-14H,15H2,(H3,29,31,32)
InChIKeyPNCQRMZRBKGBDF-UHFFFAOYSA-N
XLogP5.65
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine (CID 134228117) is 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2F)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine?
The InChIKey is PNCQRMZRBKGBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O2S/c26-18-8-6-17(7-9-18)22-12-16(14-30-24(22)21-11-10-19(27)13-23(21)28)15-31-25(29)32-35(33,34)20-4-2-1-3-5-20/h1-14H,15H2,(H3,29,31,32).
What are the key properties of 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 529.42 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-fluorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134228117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).