1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine

C26H20ClF3N4O2S — CID 134228136

IUPAC1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H20ClF3N4O2S/c27-21-12-8-19(9-13-21)24-23(18-6-10-20(11-7-18)26(28,29)30)14-17(15-32-24)16-33-25(31)34-37(35,36)22-4-2-1-3-5-22/h1-15H,16H2,(H3,31,33,34)
InChIKeyMNNBCLKLPFXCPB-UHFFFAOYSA-N
MW544.99 g/mol
LogP5.88
Rot. Bonds6

About 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine (PubChem CID 134228136) has the molecular formula C26H20ClF3N4O2S and a molecular weight of 544.99 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine
PubChem CID134228136
Molecular FormulaC26H20ClF3N4O2S
Molecular Weight544.99 g/mol
Exact Mass544.09
IUPAC Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H20ClF3N4O2S/c27-21-12-8-19(9-13-21)24-23(18-6-10-20(11-7-18)26(28,29)30)14-17(15-32-24)16-33-25(31)34-37(35,36)22-4-2-1-3-5-22/h1-15H,16H2,(H3,31,33,34)
InChIKeyMNNBCLKLPFXCPB-UHFFFAOYSA-N
XLogP5.88
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.99
LogP ≤ 55.88
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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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine (CID 134228136) is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine?
The InChIKey is MNNBCLKLPFXCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O2S/c27-21-12-8-19(9-13-21)24-23(18-6-10-20(11-7-18)26(28,29)30)14-17(15-32-24)16-33-25(31)34-37(35,36)22-4-2-1-3-5-22/h1-15H,16H2,(H3,31,33,34).
What are the key properties of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine has a molecular weight of 544.99 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134228136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).