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

C27H24Cl2N4O3S — CID 134227601

IUPAC2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine
SMILESCCOc1cccc(S(=O)(=O)N/C(N)=N/Cc2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C27H24Cl2N4O3S/c1-2-36-23-4-3-5-24(15-23)37(34,35)33-27(30)32-17-18-14-25(19-6-10-21(28)11-7-19)26(31-16-18)20-8-12-22(29)13-9-20/h3-16H,2,17H2,1H3,(H3,30,32,33)
InChIKeyFPDDUXBMSPIPAS-UHFFFAOYSA-N
MW555.49 g/mol
LogP5.91
Rot. Bonds8

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

2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine (PubChem CID 134227601) has the molecular formula C27H24Cl2N4O3S and a molecular weight of 555.49 g/mol. Its IUPAC name is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine
PubChem CID134227601
Molecular FormulaC27H24Cl2N4O3S
Molecular Weight555.49 g/mol
Exact Mass554.09
IUPAC Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine
SMILESCCOc1cccc(S(=O)(=O)N/C(N)=N/Cc2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C27H24Cl2N4O3S/c1-2-36-23-4-3-5-24(15-23)37(34,35)33-27(30)32-17-18-14-25(19-6-10-21(28)11-7-19)26(31-16-18)20-8-12-22(29)13-9-20/h3-16H,2,17H2,1H3,(H3,30,32,33)
InChIKeyFPDDUXBMSPIPAS-UHFFFAOYSA-N
XLogP5.91
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 55.91
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

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
2-[2-(4-Chlorophenyl)ethylsulfonylamino]-5-(pyridin-2-ylmethoxy)benzenesulfonamide
CID 42646763
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)furan-3-sulfonamide
CID 134227605
N-(amino(((5,6-bis(4-chlorophenyl)pyridin-3-yl)methyl)amino)methylene)furan-2-sulfonamide
CID 134227609
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
US10370333, Example III-19
CID 89768333
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine?
The IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine (CID 134227601) is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine.
What is the SMILES notation for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine?
The canonical SMILES for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine is CCOc1cccc(S(=O)(=O)N/C(N)=N/Cc2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine?
The InChIKey is FPDDUXBMSPIPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O3S/c1-2-36-23-4-3-5-24(15-23)37(34,35)33-27(30)32-17-18-14-25(19-6-10-21(28)11-7-19)26(31-16-18)20-8-12-22(29)13-9-20/h3-16H,2,17H2,1H3,(H3,30,32,33).
What are the key properties of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine?
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-ethoxyphenyl)sulfonylguanidine has a molecular weight of 555.49 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 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-ethoxyphenyl)sulfonylguanidine is sourced from PubChem (CID 134227601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).