2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine

C23H18Cl2N4O3S — CID 134227609

IUPAC2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccco1
InChIInChI=1S/C23H18Cl2N4O3S/c24-18-7-3-16(4-8-18)20-12-15(13-27-22(20)17-5-9-19(25)10-6-17)14-28-23(26)29-33(30,31)21-2-1-11-32-21/h1-13H,14H2,(H3,26,28,29)
InChIKeyOVFFOGGWEVWULX-UHFFFAOYSA-N
MW501.40 g/mol
LogP5.11
Rot. Bonds6

About 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine

2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine (PubChem CID 134227609) has the molecular formula C23H18Cl2N4O3S and a molecular weight of 501.40 g/mol. Its IUPAC name is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine.

Molecular Properties

Compound Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine
PubChem CID134227609
Molecular FormulaC23H18Cl2N4O3S
Molecular Weight501.40 g/mol
Exact Mass500.05
IUPAC Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccco1
InChIInChI=1S/C23H18Cl2N4O3S/c24-18-7-3-16(4-8-18)20-12-15(13-27-22(20)17-5-9-19(25)10-6-17)14-28-23(26)29-33(30,31)21-2-1-11-32-21/h1-13H,14H2,(H3,26,28,29)
InChIKeyOVFFOGGWEVWULX-UHFFFAOYSA-N
XLogP5.11
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 55.11
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-(furan-2-ylsulfonyl)guanidine?
The IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine (CID 134227609) is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine.
What is the SMILES notation for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine?
The canonical SMILES for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccco1.
What is the InChIKey of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine?
The InChIKey is OVFFOGGWEVWULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3S/c24-18-7-3-16(4-8-18)20-12-15(13-27-22(20)17-5-9-19(25)10-6-17)14-28-23(26)29-33(30,31)21-2-1-11-32-21/h1-13H,14H2,(H3,26,28,29).
What are the key properties of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine?
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(furan-2-ylsulfonyl)guanidine has a molecular weight of 501.40 g/mol, XLogP of 5.11, 6 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-(furan-2-ylsulfonyl)guanidine is sourced from PubChem (CID 134227609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).