1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine

C17H22N4O2S2 — CID 54457898

IUPAC1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NCCSCCc1ccccn1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22N4O2S2/c1-18-17(21-25(22,23)16-8-3-2-4-9-16)20-12-14-24-13-10-15-7-5-6-11-19-15/h2-9,11H,10,12-14H2,1H3,(H2,18,20,21)
InChIKeyWZMWYVUSAXRPQJ-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.91
Rot. Bonds8

About 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine

1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine (PubChem CID 54457898) has the molecular formula C17H22N4O2S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine
PubChem CID54457898
Molecular FormulaC17H22N4O2S2
Molecular Weight378.52 g/mol
Exact Mass378.12
IUPAC Name1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NCCSCCc1ccccn1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22N4O2S2/c1-18-17(21-25(22,23)16-8-3-2-4-9-16)20-12-14-24-13-10-15-7-5-6-11-19-15/h2-9,11H,10,12-14H2,1H3,(H2,18,20,21)
InChIKeyWZMWYVUSAXRPQJ-UHFFFAOYSA-N
XLogP1.91
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.91
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-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methyl-3-[3-(pyridin-2-ylmethylsulfamoyl)phenyl]sulfonylguanidine
CID 110185181
1-(3,4-dichlorophenyl)sulfonyl-2-methyl-3-[2-[(6-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54033232
2-methyl-1-(3-phenylbutyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111193666
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192944
1-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 54257613
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968748
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192725
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111193761
N-methyl-2-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111345708
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111194098
1-cyano-2-methyl-3-[2-(2-pyridazin-3-ylethylsulfanyl)ethyl]guanidine
CID 54453852

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine (CID 54457898) is 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine is C/N=C(\NCCSCCc1ccccn1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine?
The InChIKey is WZMWYVUSAXRPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2/c1-18-17(21-25(22,23)16-8-3-2-4-9-16)20-12-14-24-13-10-15-7-5-6-11-19-15/h2-9,11H,10,12-14H2,1H3,(H2,18,20,21).
What are the key properties of 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine?
1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine has a molecular weight of 378.52 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-methyl-3-[2-(2-pyridin-2-ylethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 54457898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).