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

C25H20ClFN4O2S — CID 134227663

IUPAC1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20ClFN4O2S/c26-20-10-6-18(7-11-20)23-14-17(15-29-24(23)19-8-12-21(27)13-9-19)16-30-25(28)31-34(32,33)22-4-2-1-3-5-22/h1-15H,16H2,(H3,28,30,31)
InChIKeyJCUJCKHCNNFSOK-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.00
Rot. Bonds6

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

1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine (PubChem CID 134227663) has the molecular formula C25H20ClFN4O2S and a molecular weight of 494.98 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine
PubChem CID134227663
Molecular FormulaC25H20ClFN4O2S
Molecular Weight494.98 g/mol
Exact Mass494.10
IUPAC Name1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20ClFN4O2S/c26-20-10-6-18(7-11-20)23-14-17(15-29-24(23)19-8-12-21(27)13-9-19)16-30-25(28)31-34(32,33)22-4-2-1-3-5-22/h1-15H,16H2,(H3,28,30,31)
InChIKeyJCUJCKHCNNFSOK-UHFFFAOYSA-N
XLogP5.00
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.00
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 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine (CID 134227663) is 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2ccc(F)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine?
The InChIKey is JCUJCKHCNNFSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2S/c26-20-10-6-18(7-11-20)23-14-17(15-29-24(23)19-8-12-21(27)13-9-19)16-30-25(28)31-34(32,33)22-4-2-1-3-5-22/h1-15H,16H2,(H3,28,30,31).
What are the key properties of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 494.98 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-fluorophenyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134227663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).