2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C18H29IN4O3S — CID 111962082

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NC1CC1C.I
InChIInChI=1S/C18H28N4O3S.HI/c1-13-10-17(13)22-18(19-2)20-11-14-5-7-16(8-6-14)26(23,24)21-12-15-4-3-9-25-15;/h5-8,13,15,17,21H,3-4,9-12H2,1-2H3,(H2,19,20,22);1H
InChIKeyYFBDPHUMXSUBSG-UHFFFAOYSA-N
MW508.43 g/mol
LogP1.84
Rot. Bonds7

About 2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111962082) has the molecular formula C18H29IN4O3S and a molecular weight of 508.43 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111962082
Molecular FormulaC18H29IN4O3S
Molecular Weight508.43 g/mol
Exact Mass508.10
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NC1CC1C.I
InChIInChI=1S/C18H28N4O3S.HI/c1-13-10-17(13)22-18(19-2)20-11-14-5-7-16(8-6-14)26(23,24)21-12-15-4-3-9-25-15;/h5-8,13,15,17,21H,3-4,9-12H2,1-2H3,(H2,19,20,22);1H
InChIKeyYFBDPHUMXSUBSG-UHFFFAOYSA-N
XLogP1.84
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111528640
1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 110965313
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111846542
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111898278
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 109428389
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111605330
1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111223182
1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111946731
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111265531
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111261527
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111208826

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111962082) is 2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NC1CC1C.I.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YFBDPHUMXSUBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S.HI/c1-13-10-17(13)22-18(19-2)20-11-14-5-7-16(8-6-14)26(23,24)21-12-15-4-3-9-25-15;/h5-8,13,15,17,21H,3-4,9-12H2,1-2H3,(H2,19,20,22);1H.
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 508.43 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111962082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).