1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine

C17H20Cl2N4O2S2 — CID 54033232

IUPAC1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NCCSCc1cccc(C)n1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2N4O2S2/c1-12-4-3-5-13(22-12)11-26-9-8-21-17(20-2)23-27(24,25)14-6-7-15(18)16(19)10-14/h3-7,10H,8-9,11H2,1-2H3,(H2,20,21,23)
InChIKeyLHCFFFYONVVFCC-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.48
Rot. Bonds7

About 1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine

1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine (PubChem CID 54033232) has the molecular formula C17H20Cl2N4O2S2 and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
PubChem CID54033232
Molecular FormulaC17H20Cl2N4O2S2
Molecular Weight447.41 g/mol
Exact Mass446.04
IUPAC Name1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NCCSCc1cccc(C)n1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H20Cl2N4O2S2/c1-12-4-3-5-13(22-12)11-26-9-8-21-17(20-2)23-27(24,25)14-6-7-15(18)16(19)10-14/h3-7,10H,8-9,11H2,1-2H3,(H2,20,21,23)
InChIKeyLHCFFFYONVVFCC-UHFFFAOYSA-N
XLogP3.48
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2-chlorophenyl)-methylsulfamoyl]phenyl]sulfonyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 110183606
3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide
CID 110183404
1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine
CID 110185181
1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine
CID 54457898
1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-[methyl(1,3-thiazol-2-yl)sulfamoyl]phenyl]sulfonylguanidine
CID 110183725
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111248533
1-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 54257613
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126411723
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111372037
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199905
3,4-dichloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 110716709
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109446015

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine (CID 54033232) is 1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine is C/N=C(\NCCSCc1cccc(C)n1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
The InChIKey is LHCFFFYONVVFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O2S2/c1-12-4-3-5-13(22-12)11-26-9-8-21-17(20-2)23-27(24,25)14-6-7-15(18)16(19)10-14/h3-7,10H,8-9,11H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine?
1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine has a molecular weight of 447.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 54033232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).