1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine

C14H24N4O2S — CID 111062363

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine
SMILESCCCC/N=C(\N)NCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C14H24N4O2S/c1-2-3-9-16-14(15)17-10-11-21(19,20)18-12-13-7-5-4-6-8-13/h4-8,18H,2-3,9-12H2,1H3,(H3,15,16,17)
InChIKeySJKKCEKZKMWZMN-UHFFFAOYSA-N
MW312.44 g/mol
LogP0.81
Rot. Bonds9

About 1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine

1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine (PubChem CID 111062363) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine
PubChem CID111062363
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine
SMILESCCCC/N=C(\N)NCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C14H24N4O2S/c1-2-3-9-16-14(15)17-10-11-21(19,20)18-12-13-7-5-4-6-8-13/h4-8,18H,2-3,9-12H2,1H3,(H3,15,16,17)
InChIKeySJKKCEKZKMWZMN-UHFFFAOYSA-N
XLogP0.81
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(benzylsulfamoyl)ethyl]-2-butylguanidine;hydroiodide
CID 111062362
1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
CID 111062384
1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111062435
2-(3-benzylsulfonylpropyl)-1-butylguanidine
CID 111065172
2-[2-(benzylsulfamoyl)ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111062408
1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine
CID 111062383
2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111062380
N-benzylpentadecane-1-sulfonamide
CID 14025944
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111062382
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine (CID 111062363) is 1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine is CCCC/N=C(\N)NCCS(=O)(=O)NCc1ccccc1.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine?
The InChIKey is SJKKCEKZKMWZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-2-3-9-16-14(15)17-10-11-21(19,20)18-12-13-7-5-4-6-8-13/h4-8,18H,2-3,9-12H2,1H3,(H3,15,16,17).
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine?
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine has a molecular weight of 312.44 g/mol, XLogP of 0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine is sourced from PubChem (CID 111062363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).