1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine

C12H19N3O2S — CID 111065086

IUPAC1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19N3O2S/c1-2-8-14-12(13)15-9-10-18(16,17)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H3,13,14,15)
InChIKeyTWRPMSRNMROAGH-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.77
Rot. Bonds6

About 1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine

1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine (PubChem CID 111065086) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine
PubChem CID111065086
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19N3O2S/c1-2-8-14-12(13)15-9-10-18(16,17)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H3,13,14,15)
InChIKeyTWRPMSRNMROAGH-UHFFFAOYSA-N
XLogP0.77
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
1-[2-(benzenesulfonyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111065089
1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111065129
1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide
CID 111813043
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine
CID 111062363
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine;hydroiodide
CID 111062362
1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 110911978
1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111815183
2-(3-benzylsulfonylpropyl)-1-butylguanidine
CID 111065172
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
CID 111062384

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine (CID 111065086) is 1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine is CCC/N=C(\N)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine?
The InChIKey is TWRPMSRNMROAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-8-14-12(13)15-9-10-18(16,17)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H3,13,14,15).
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine?
1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine has a molecular weight of 269.37 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine is sourced from PubChem (CID 111065086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).