2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine

C13H20N4O2S — CID 111024321

IUPAC2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H20N4O2S/c1-10(2)9-17-13(14)16-8-7-11-3-5-12(6-4-11)20(15,18)19/h3-6H,1,7-9H2,2H3,(H3,14,16,17)(H2,15,18,19)
InChIKeyBPFLGGJLYUFMDL-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.36
Rot. Bonds6

About 2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine

2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111024321) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111024321
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC=C(C)C/N=C(\N)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H20N4O2S/c1-10(2)9-17-13(14)16-8-7-11-3-5-12(6-4-11)20(15,18)19/h3-6H,1,7-9H2,2H3,(H3,14,16,17)(H2,15,18,19)
InChIKeyBPFLGGJLYUFMDL-UHFFFAOYSA-N
XLogP0.36
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.36
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-(4-methylphenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111601681
1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025566
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111089175
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024273
2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111027401
2-octyl-1-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111024272
1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094494
2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111806011
1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111815183
2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549439
4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 118707446
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111024321) is 2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine is C=C(C)C/N=C(\N)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is BPFLGGJLYUFMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-10(2)9-17-13(14)16-8-7-11-3-5-12(6-4-11)20(15,18)19/h3-6H,1,7-9H2,2H3,(H3,14,16,17)(H2,15,18,19).
What are the key properties of 2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine?
2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 296.40 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111024321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).