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

C14H23IN4O3S — CID 110917508

IUPAC2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1.I
InChIInChI=1S/C14H22N4O3S.HI/c1-16-14(15)17-9-11-4-6-13(7-5-11)22(19,20)18-10-12-3-2-8-21-12;/h4-7,12,18H,2-3,8-10H2,1H3,(H3,15,16,17);1H
InChIKeyKAGHVRGGPFBVJD-UHFFFAOYSA-N
MW454.33 g/mol
LogP0.80
Rot. Bonds6

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

2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110917508) has the molecular formula C14H23IN4O3S and a molecular weight of 454.33 g/mol. Its IUPAC name is 2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110917508
Molecular FormulaC14H23IN4O3S
Molecular Weight454.33 g/mol
Exact Mass454.05
IUPAC Name2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1.I
InChIInChI=1S/C14H22N4O3S.HI/c1-16-14(15)17-9-11-4-6-13(7-5-11)22(19,20)18-10-12-3-2-8-21-12;/h4-7,12,18H,2-3,8-10H2,1H3,(H3,15,16,17);1H
InChIKeyKAGHVRGGPFBVJD-UHFFFAOYSA-N
XLogP0.80
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 50.80
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

1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 110965313
2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111962082
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
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111528640
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111605330
1-amino-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119736096
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
(2S)-2-amino-3-methyl-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]butanamide;hydrochloride
CID 119296363
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 109428389

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 110917508) is 2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\N)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KAGHVRGGPFBVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S.HI/c1-16-14(15)17-9-11-4-6-13(7-5-11)22(19,20)18-10-12-3-2-8-21-12;/h4-7,12,18H,2-3,8-10H2,1H3,(H3,15,16,17);1H.
What are the key properties of 2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 454.33 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110917508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).