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

C26H22ClFN4O3S — CID 134227838

IUPAC1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine
SMILESCOc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cnc2-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C26H22ClFN4O3S/c1-35-24-12-9-19(14-23(24)28)22-13-17(15-30-25(22)18-7-10-20(27)11-8-18)16-31-26(29)32-36(33,34)21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H3,29,31,32)
InChIKeyOBAQXMLSQZNVBE-UHFFFAOYSA-N
MW525.01 g/mol
LogP5.01
Rot. Bonds7

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

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine (PubChem CID 134227838) has the molecular formula C26H22ClFN4O3S and a molecular weight of 525.01 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine
PubChem CID134227838
Molecular FormulaC26H22ClFN4O3S
Molecular Weight525.01 g/mol
Exact Mass524.11
IUPAC Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine
SMILESCOc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cnc2-c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C26H22ClFN4O3S/c1-35-24-12-9-19(14-23(24)28)22-13-17(15-30-25(22)18-7-10-20(27)11-8-18)16-31-26(29)32-36(33,34)21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H3,29,31,32)
InChIKeyOBAQXMLSQZNVBE-UHFFFAOYSA-N
XLogP5.01
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine (CID 134227838) is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine is COc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cnc2-c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine?
The InChIKey is OBAQXMLSQZNVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O3S/c1-35-24-12-9-19(14-23(24)28)22-13-17(15-30-25(22)18-7-10-20(27)11-8-18)16-31-26(29)32-36(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-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 525.01 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134227838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).