2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine

C25H20Cl2N4O3S — CID 134227653

IUPAC2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C25H20Cl2N4O3S/c26-19-8-4-17(5-9-19)23-12-16(14-29-24(23)18-6-10-20(27)11-7-18)15-30-25(28)31-35(33,34)22-3-1-2-21(32)13-22/h1-14,32H,15H2,(H3,28,30,31)
InChIKeyROFGWAAZGKIHPE-UHFFFAOYSA-N
MW527.43 g/mol
LogP5.22
Rot. Bonds6

About 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine

2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine (PubChem CID 134227653) has the molecular formula C25H20Cl2N4O3S and a molecular weight of 527.43 g/mol. Its IUPAC name is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine
PubChem CID134227653
Molecular FormulaC25H20Cl2N4O3S
Molecular Weight527.43 g/mol
Exact Mass526.06
IUPAC Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1cccc(O)c1
InChIInChI=1S/C25H20Cl2N4O3S/c26-19-8-4-17(5-9-19)23-12-16(14-29-24(23)18-6-10-20(27)11-7-18)15-30-25(28)31-35(33,34)22-3-1-2-21(32)13-22/h1-14,32H,15H2,(H3,28,30,31)
InChIKeyROFGWAAZGKIHPE-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)benzenesulfonamide Hydrochloride
CID 134227649
N-(amino(((5-(4-chlorophenyl)-6-phenylpyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134227650
N-(amino(((6-(4-chlorophenyl)-5-phenylpyridin-3-yl)methyl)amino)methylene)benzenesulfonamide
CID 134227661
N-((((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)(hydroxyamino)methylene)benzenesulfonamide
CID 134227735
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)-3-methoxybenzenesulfonamide
CID 134227737
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine?
The IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine (CID 134227653) is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine.
What is the SMILES notation for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine?
The canonical SMILES for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1cccc(O)c1.
What is the InChIKey of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine?
The InChIKey is ROFGWAAZGKIHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3S/c26-19-8-4-17(5-9-19)23-12-16(14-29-24(23)18-6-10-20(27)11-7-18)15-30-25(28)31-35(33,34)22-3-1-2-21(32)13-22/h1-14,32H,15H2,(H3,28,30,31).
What are the key properties of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine?
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine 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 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-hydroxyphenyl)sulfonylguanidine is sourced from PubChem (CID 134227653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).