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

C26H22ClFN4O2S — CID 134227611

IUPAC1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine
SMILESCc1ccc(-c2ncc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cc2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C26H22ClFN4O2S/c1-17-7-12-22(24(28)13-17)25-23(19-8-10-20(27)11-9-19)14-18(15-30-25)16-31-26(29)32-35(33,34)21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H3,29,31,32)
InChIKeyZUSIVRYWPMKRSU-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.31
Rot. Bonds6

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

1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine (PubChem CID 134227611) has the molecular formula C26H22ClFN4O2S and a molecular weight of 509.01 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine
PubChem CID134227611
Molecular FormulaC26H22ClFN4O2S
Molecular Weight509.01 g/mol
Exact Mass508.11
IUPAC Name1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine
SMILESCc1ccc(-c2ncc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cc2-c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C26H22ClFN4O2S/c1-17-7-12-22(24(28)13-17)25-23(19-8-10-20(27)11-9-19)14-18(15-30-25)16-31-26(29)32-35(33,34)21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H3,29,31,32)
InChIKeyZUSIVRYWPMKRSU-UHFFFAOYSA-N
XLogP5.31
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.31
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-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine (CID 134227611) is 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine is Cc1ccc(-c2ncc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cc2-c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine?
The InChIKey is ZUSIVRYWPMKRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O2S/c1-17-7-12-22(24(28)13-17)25-23(19-8-10-20(27)11-9-19)14-18(15-30-25)16-31-26(29)32-35(33,34)21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H3,29,31,32).
What are the key properties of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 509.01 g/mol, XLogP of 5.31, 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-(2-fluoro-4-methylphenyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134227611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).