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

C25H20Cl2N4O3S — CID 137313435

IUPAC1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2O)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20Cl2N4O3S/c26-18-8-6-17(7-9-18)22-12-16(14-29-24(22)21-11-10-19(27)13-23(21)32)15-30-25(28)31-35(33,34)20-4-2-1-3-5-20/h1-14,32H,15H2,(H3,28,30,31)
InChIKeyBUHKXBRQPRFIBW-UHFFFAOYSA-N
MW527.43 g/mol
LogP5.22
Rot. Bonds6

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

1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine (PubChem CID 137313435) has the molecular formula C25H20Cl2N4O3S and a molecular weight of 527.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine
PubChem CID137313435
Molecular FormulaC25H20Cl2N4O3S
Molecular Weight527.43 g/mol
Exact Mass526.06
IUPAC Name1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2O)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H20Cl2N4O3S/c26-18-8-6-17(7-9-18)22-12-16(14-29-24(22)21-11-10-19(27)13-23(21)32)15-30-25(28)31-35(33,34)20-4-2-1-3-5-20/h1-14,32H,15H2,(H3,28,30,31)
InChIKeyBUHKXBRQPRFIBW-UHFFFAOYSA-N
XLogP5.22
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 55.22
H-Bond Donors ≤ 53
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

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(((6-(4-chlorophenyl)-5-(3-fluoro-4-methoxyphenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 153418734
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(((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
N-(amino(((6-(4-chlorophenyl)-5-(4-isopropoxyphenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134227610
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-3-hydroxybenzenesulfonamide Hydrochloride
CID 134227653
N-(amino(((6-(4-chlorophenyl)-5-(4-hydroxyphenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide Hydrochloride
CID 134227971
N-(amino(((5-(4-chlorophenyl)-6-(4-hydroxyphenyl)pyridin-3-yl)methyl)amino)methylene)benzenesulfonamide Hydrochloride
CID 137313426

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine (CID 137313435) is 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2O)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine?
The InChIKey is BUHKXBRQPRFIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3S/c26-18-8-6-17(7-9-18)22-12-16(14-29-24(22)21-11-10-19(27)13-23(21)32)15-30-25(28)31-35(33,34)20-4-2-1-3-5-20/h1-14,32H,15H2,(H3,28,30,31).
What are the key properties of 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine has a molecular weight of 527.43 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[6-(4-chloro-2-hydroxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 137313435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).