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

C26H20ClF3N4O3S — CID 134228127

IUPAC1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H20ClF3N4O3S/c27-20-10-6-19(7-11-20)24-23(18-8-12-21(13-9-18)37-26(28,29)30)14-17(15-32-24)16-33-25(31)34-38(35,36)22-4-2-1-3-5-22/h1-15H,16H2,(H3,31,33,34)
InChIKeyNRHZBTJYKFYCAD-UHFFFAOYSA-N
MW560.99 g/mol
LogP5.76
Rot. Bonds7

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

1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine (PubChem CID 134228127) has the molecular formula C26H20ClF3N4O3S and a molecular weight of 560.99 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
PubChem CID134228127
Molecular FormulaC26H20ClF3N4O3S
Molecular Weight560.99 g/mol
Exact Mass560.09
IUPAC Name1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
SMILESN/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H20ClF3N4O3S/c27-20-10-6-19(7-11-20)24-23(18-8-12-21(13-9-18)37-26(28,29)30)14-17(15-32-24)16-33-25(31)34-38(35,36)22-4-2-1-3-5-22/h1-15H,16H2,(H3,31,33,34)
InChIKeyNRHZBTJYKFYCAD-UHFFFAOYSA-N
XLogP5.76
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 55.76
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

1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 134227610
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine
CID 134227830
1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine
CID 134227859
1-(benzenesulfonyl)-2-[[6-(4-methylphenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 163472176
1-(benzenesulfonyl)-2-[[3,4-bis(4-chlorophenyl)phenyl]methyl]guanidine
CID 142418354
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227703
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine
CID 134227711
2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
CID 134227618
tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
CID 134227798
1-(benzenesulfonamido)-1-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]urea
CID 138677887
1-(benzenesulfonyl)-2-[[3-fluoro-4-iodo-5-(4-methoxyphenyl)phenyl]methyl]guanidine
CID 142418383

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine (CID 134228127) is 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine is N/C(=N\Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine?
The InChIKey is NRHZBTJYKFYCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O3S/c27-20-10-6-19(7-11-20)24-23(18-8-12-21(13-9-18)37-26(28,29)30)14-17(15-32-24)16-33-25(31)34-38(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-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine?
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine has a molecular weight of 560.99 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 134228127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).