2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine

C25H19Cl2FN4O2S — CID 134227582

IUPAC2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C25H19Cl2FN4O2S/c26-19-9-5-17(6-10-19)21-13-16(14-30-24(21)18-7-11-20(27)12-8-18)15-31-25(29)32-35(33,34)23-4-2-1-3-22(23)28/h1-14H,15H2,(H3,29,31,32)
InChIKeyVGRQAPHNZDUELQ-UHFFFAOYSA-N
MW529.42 g/mol
LogP5.65
Rot. Bonds6

About 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine

2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine (PubChem CID 134227582) has the molecular formula C25H19Cl2FN4O2S and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine
PubChem CID134227582
Molecular FormulaC25H19Cl2FN4O2S
Molecular Weight529.42 g/mol
Exact Mass528.06
IUPAC Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1F
InChIInChI=1S/C25H19Cl2FN4O2S/c26-19-9-5-17(6-10-19)21-13-16(14-30-24(21)18-7-11-20(27)12-8-18)15-31-25(29)32-35(33,34)23-4-2-1-3-22(23)28/h1-14H,15H2,(H3,29,31,32)
InChIKeyVGRQAPHNZDUELQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine?
The IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine (CID 134227582) is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine.
What is the SMILES notation for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine?
The canonical SMILES for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine?
The InChIKey is VGRQAPHNZDUELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O2S/c26-19-9-5-17(6-10-19)21-13-16(14-30-24(21)18-7-11-20(27)12-8-18)15-31-25(29)32-35(33,34)23-4-2-1-3-22(23)28/h1-14H,15H2,(H3,29,31,32).
What are the key properties of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine?
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine 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 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(2-fluorophenyl)sulfonylguanidine is sourced from PubChem (CID 134227582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).