2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

C14H23IN4O3S — CID 120581676

IUPAC2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCc1cc(S(N)(=O)=O)ccc1C/N=C(\N)NCC1CCCO1.I
InChIInChI=1S/C14H22N4O3S.HI/c1-10-7-13(22(16,19)20)5-4-11(10)8-17-14(15)18-9-12-3-2-6-21-12;/h4-5,7,12H,2-3,6,8-9H2,1H3,(H3,15,17,18)(H2,16,19,20);1H
InChIKeyKJDVQJMINYCSPR-UHFFFAOYSA-N
MW454.33 g/mol
LogP0.84
Rot. Bonds5

About 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 120581676) has the molecular formula C14H23IN4O3S and a molecular weight of 454.33 g/mol. Its IUPAC name is 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID120581676
Molecular FormulaC14H23IN4O3S
Molecular Weight454.33 g/mol
Exact Mass454.05
IUPAC Name2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCc1cc(S(N)(=O)=O)ccc1C/N=C(\N)NCC1CCCO1.I
InChIInChI=1S/C14H22N4O3S.HI/c1-10-7-13(22(16,19)20)5-4-11(10)8-17-14(15)18-9-12-3-2-6-21-12;/h4-5,7,12H,2-3,6,8-9H2,1H3,(H3,15,17,18)(H2,16,19,20);1H
InChIKeyKJDVQJMINYCSPR-UHFFFAOYSA-N
XLogP0.84
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 50.84
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'}

Analyze 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122082138
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111109013
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120913497
1-(cyclobutylmethyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072803
2-methoxy-N-(oxolan-2-ylmethyl)-5-sulfamoylbenzamide
CID 4883084
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110918021
2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120662757
1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072778
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110916714
methyl 5-[[[amino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydrobromide
CID 51127634

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 120581676) is 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is Cc1cc(S(N)(=O)=O)ccc1C/N=C(\N)NCC1CCCO1.I.
What is the InChIKey of 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is KJDVQJMINYCSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S.HI/c1-10-7-13(22(16,19)20)5-4-11(10)8-17-14(15)18-9-12-3-2-6-21-12;/h4-5,7,12H,2-3,6,8-9H2,1H3,(H3,15,17,18)(H2,16,19,20);1H.
What are the key properties of 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 454.33 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 120581676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).