2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine

C13H20N4O2S — CID 111961555

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(S(N)(=O)=O)c1)NC1CC1C
InChIInChI=1S/C13H20N4O2S/c1-9-6-12(9)17-13(15-2)16-8-10-4-3-5-11(7-10)20(14,18)19/h3-5,7,9,12H,6,8H2,1-2H3,(H2,14,18,19)(H2,15,16,17)
InChIKeyCGPPXVFSISTJGD-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.41
Rot. Bonds4

About 2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine

2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111961555) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111961555
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(S(N)(=O)=O)c1)NC1CC1C
InChIInChI=1S/C13H20N4O2S/c1-9-6-12(9)17-13(15-2)16-8-10-4-3-5-11(7-10)20(14,18)19/h3-5,7,9,12H,6,8H2,1-2H3,(H2,14,18,19)(H2,15,16,17)
InChIKeyCGPPXVFSISTJGD-UHFFFAOYSA-N
XLogP0.41
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.41
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'}

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Related Compounds

1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111919625
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111937823
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
N',4-dimethyl-N-[(3-sulfamoylphenyl)methyl]piperidine-1-carboximidamide
CID 111210601
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318
N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872802
2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111962011
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111626304
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468588
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111690885

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 111961555) is 2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine is C/N=C(\NCc1cccc(S(N)(=O)=O)c1)NC1CC1C.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is CGPPXVFSISTJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-9-6-12(9)17-13(15-2)16-8-10-4-3-5-11(7-10)20(14,18)19/h3-5,7,9,12H,6,8H2,1-2H3,(H2,14,18,19)(H2,15,16,17).
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine?
2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 296.40 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111961555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).