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

C25H21ClN4O2S — CID 134227650

IUPAC1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccccc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21ClN4O2S/c26-21-13-11-19(12-14-21)23-15-18(16-28-24(23)20-7-3-1-4-8-20)17-29-25(27)30-33(31,32)22-9-5-2-6-10-22/h1-16H,17H2,(H3,27,29,30)
InChIKeySWEZLXPDLJVZFO-UHFFFAOYSA-N
MW476.99 g/mol
LogP4.86
Rot. Bonds6

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

1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine (PubChem CID 134227650) has the molecular formula C25H21ClN4O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine
PubChem CID134227650
Molecular FormulaC25H21ClN4O2S
Molecular Weight476.99 g/mol
Exact Mass476.11
IUPAC Name1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccccc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H21ClN4O2S/c26-21-13-11-19(12-14-21)23-15-18(16-28-24(23)20-7-3-1-4-8-20)17-29-25(27)30-33(31,32)22-9-5-2-6-10-22/h1-16H,17H2,(H3,27,29,30)
InChIKeySWEZLXPDLJVZFO-UHFFFAOYSA-N
XLogP4.86
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 54.86
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-phenyl-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine (CID 134227650) is 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2ccccc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine?
The InChIKey is SWEZLXPDLJVZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2S/c26-21-13-11-19(12-14-21)23-15-18(16-28-24(23)20-7-3-1-4-8-20)17-29-25(27)30-33(31,32)22-9-5-2-6-10-22/h1-16H,17H2,(H3,27,29,30).
What are the key properties of 1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-phenyl-3-pyridinyl]methyl]guanidine has a molecular weight of 476.99 g/mol, XLogP of 4.86, 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-phenyl-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134227650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).