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

C26H22Cl2N4O3S — CID 134227737

IUPAC2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine
SMILESCOc1cccc(S(=O)(=O)N/C(N)=N/Cc2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C26H22Cl2N4O3S/c1-35-22-3-2-4-23(14-22)36(33,34)32-26(29)31-16-17-13-24(18-5-9-20(27)10-6-18)25(30-15-17)19-7-11-21(28)12-8-19/h2-15H,16H2,1H3,(H3,29,31,32)
InChIKeyBEVAFYBOJWYASK-UHFFFAOYSA-N
MW541.46 g/mol
LogP5.52
Rot. Bonds7

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

2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine (PubChem CID 134227737) has the molecular formula C26H22Cl2N4O3S and a molecular weight of 541.46 g/mol. Its IUPAC name is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine
PubChem CID134227737
Molecular FormulaC26H22Cl2N4O3S
Molecular Weight541.46 g/mol
Exact Mass540.08
IUPAC Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine
SMILESCOc1cccc(S(=O)(=O)N/C(N)=N/Cc2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C26H22Cl2N4O3S/c1-35-22-3-2-4-23(14-22)36(33,34)32-26(29)31-16-17-13-24(18-5-9-20(27)10-6-18)25(30-15-17)19-7-11-21(28)12-8-19/h2-15H,16H2,1H3,(H3,29,31,32)
InChIKeyBEVAFYBOJWYASK-UHFFFAOYSA-N
XLogP5.52
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine?
The IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine (CID 134227737) is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine.
What is the SMILES notation for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine?
The canonical SMILES for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine is COc1cccc(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-methoxyphenyl)sulfonylguanidine?
The InChIKey is BEVAFYBOJWYASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O3S/c1-35-22-3-2-4-23(14-22)36(33,34)32-26(29)31-16-17-13-24(18-5-9-20(27)10-6-18)25(30-15-17)19-7-11-21(28)12-8-19/h2-15H,16H2,1H3,(H3,29,31,32).
What are the key properties of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine?
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)sulfonylguanidine has a molecular weight of 541.46 g/mol, XLogP of 5.52, 7 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-methoxyphenyl)sulfonylguanidine is sourced from PubChem (CID 134227737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).