1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine

C14H22N4O2S — CID 111062435

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C14H22N4O2S/c1-12(2)10-17-14(15)16-8-9-21(19,20)18-11-13-6-4-3-5-7-13/h3-7,18H,1,8-11H2,2H3,(H3,15,16,17)
InChIKeyYJTQDXVKYMZQSM-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.59
Rot. Bonds8

About 1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine

1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111062435) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111062435
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C14H22N4O2S/c1-12(2)10-17-14(15)16-8-9-21(19,20)18-11-13-6-4-3-5-7-13/h3-7,18H,1,8-11H2,2H3,(H3,15,16,17)
InChIKeyYJTQDXVKYMZQSM-UHFFFAOYSA-N
XLogP0.59
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine
CID 111062363
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine;hydroiodide
CID 111062362
1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
CID 111062384
N-benzyl-3-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111092317
1-[2-[benzyl(methyl)amino]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111078755
1-[2-(2-fluorophenyl)sulfonylethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111578354
2-amino-N-[2-(benzylsulfamoyl)ethyl]acetamide
CID 119289553
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
4-[2-(benzylsulfamoyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672900
2-[[amino-(2-methylprop-2-enylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090997
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine
CID 111062383
2-amino-N-[2-(benzylsulfamoyl)ethyl]-2-methylpentanamide
CID 119723704

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine (CID 111062435) is 1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCS(=O)(=O)NCc1ccccc1.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is YJTQDXVKYMZQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-12(2)10-17-14(15)16-8-9-21(19,20)18-11-13-6-4-3-5-7-13/h3-7,18H,1,8-11H2,2H3,(H3,15,16,17).
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine?
1-[2-(benzylsulfamoyl)ethyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 310.42 g/mol, XLogP of 0.59, 8 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-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111062435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).