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

C26H23ClN4O3S — CID 134227652

IUPAC1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine
SMILESCOc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN4O3S/c1-34-22-13-9-19(10-14-22)24-15-18(16-29-25(24)20-7-11-21(27)12-8-20)17-30-26(28)31-35(32,33)23-5-3-2-4-6-23/h2-16H,17H2,1H3,(H3,28,30,31)
InChIKeyQEMHBPGIPFIAQF-UHFFFAOYSA-N
MW507.02 g/mol
LogP4.87
Rot. Bonds7

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

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine (PubChem CID 134227652) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine
PubChem CID134227652
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine
SMILESCOc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN4O3S/c1-34-22-13-9-19(10-14-22)24-15-18(16-29-25(24)20-7-11-21(27)12-8-20)17-30-26(28)31-35(32,33)23-5-3-2-4-6-23/h2-16H,17H2,1H3,(H3,28,30,31)
InChIKeyQEMHBPGIPFIAQF-UHFFFAOYSA-N
XLogP4.87
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.02
LogP ≤ 54.87
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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Related Compounds

US10370333, Example III-3
CID 89768573
4-[4-(4-chlorophenyl)-3-cyano-2-[(E)-(4-methoxyphenyl)methylideneamino]pyrrol-1-yl]benzenesulfonamide
CID 162654294
N-(amino(((5-(4-chlorophenyl)-6-(4-(trifluoromethoxy)phenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134227665
N-(amino(((6-(4-chlorophenyl)-5-(4-(trifluoromethoxy)phenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134228127
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-3-ethoxybenzenesulfonamide
CID 134227601
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-2-methoxybenzenesulfonamide
CID 134227638
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-3-methoxybenzenesulfonamide
CID 134227737
N-(amino(((5,6-bis(4-chlorophenyl)-2-methoxypyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134227813
N-(amino(((6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 137313435
N-(amino(((6-(4-chlorophenyl)-5-(4-methoxyphenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 147719942
N-(amino(((5-(4-chlorophenyl)-6-(4-methoxyphenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 148018511
1-(2-chlorophenyl)sulfonyl-3-[(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridyl]ethyl]urea
CID 129905723

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine (CID 134227652) is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine is COc1ccc(-c2cc(C/N=C(\N)NS(=O)(=O)c3ccccc3)cnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine?
The InChIKey is QEMHBPGIPFIAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c1-34-22-13-9-19(10-14-22)24-15-18(16-29-25(24)20-7-11-21(27)12-8-20)17-30-26(28)31-35(32,33)23-5-3-2-4-6-23/h2-16H,17H2,1H3,(H3,28,30,31).
What are the key properties of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 507.02 g/mol, XLogP of 4.87, 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-(4-methoxyphenyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134227652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).