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

C25H19Cl2FN4O2S — CID 134227830

IUPAC2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19Cl2FN4O2S/c26-19-5-1-17(2-6-19)23-13-16(14-30-24(23)18-3-7-20(27)8-4-18)15-31-25(29)32-35(33,34)22-11-9-21(28)10-12-22/h1-14H,15H2,(H3,29,31,32)
InChIKeyQXVYKYZPEJVZDA-UHFFFAOYSA-N
MW529.42 g/mol
LogP5.65
Rot. Bonds6

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

2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine (PubChem CID 134227830) has the molecular formula C25H19Cl2FN4O2S and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine
PubChem CID134227830
Molecular FormulaC25H19Cl2FN4O2S
Molecular Weight529.42 g/mol
Exact Mass528.06
IUPAC Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H19Cl2FN4O2S/c26-19-5-1-17(2-6-19)23-13-16(14-30-24(23)18-3-7-20(27)8-4-18)15-31-25(29)32-35(33,34)22-11-9-21(28)10-12-22/h1-14H,15H2,(H3,29,31,32)
InChIKeyQXVYKYZPEJVZDA-UHFFFAOYSA-N
XLogP5.65
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
CID 134228127
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 134227610
1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine
CID 134227859
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine
CID 134227711
1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine
CID 142418354
1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 163472176
2-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylguanidine
CID 7197410
1-(benzenesulfonamido)-1-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]urea
CID 138677887
tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
CID 134227798
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine
CID 134228153
5-(chloromethyl)-2,3-bis(4-fluorophenyl)pyridine
CID 131870202

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine?
The IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine (CID 134227830) is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine.
What is the SMILES notation for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine?
The canonical SMILES for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine?
The InChIKey is QXVYKYZPEJVZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2FN4O2S/c26-19-5-1-17(2-6-19)23-13-16(14-30-24(23)18-3-7-20(27)8-4-18)15-31-25(29)32-35(33,34)22-11-9-21(28)10-12-22/h1-14H,15H2,(H3,29,31,32).
What are the key properties of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine?
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine has a molecular weight of 529.42 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine is sourced from PubChem (CID 134227830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).