2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

C18H25IN4O2S — CID 111062380

IUPAC2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCS(=O)(=O)NCc2ccccc2)cc1C.I
InChIInChI=1S/C18H24N4O2S.HI/c1-14-8-9-17(12-15(14)2)22-18(19)20-10-11-25(23,24)21-13-16-6-4-3-5-7-16;/h3-9,12,21H,10-11,13H2,1-2H3,(H3,19,20,22);1H
InChIKeyQNFPJPKKNHJWFG-UHFFFAOYSA-N
MW488.40 g/mol
LogP2.77
Rot. Bonds7

About 2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111062380) has the molecular formula C18H25IN4O2S and a molecular weight of 488.40 g/mol. Its IUPAC name is 2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
PubChem CID111062380
Molecular FormulaC18H25IN4O2S
Molecular Weight488.40 g/mol
Exact Mass488.07
IUPAC Name2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCS(=O)(=O)NCc2ccccc2)cc1C.I
InChIInChI=1S/C18H24N4O2S.HI/c1-14-8-9-17(12-15(14)2)22-18(19)20-10-11-25(23,24)21-13-16-6-4-3-5-7-16;/h3-9,12,21H,10-11,13H2,1-2H3,(H3,19,20,22);1H
InChIKeyQNFPJPKKNHJWFG-UHFFFAOYSA-N
XLogP2.77
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 52.77
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine;hydroiodide
CID 111062362
2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine
CID 122099318
2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111807871
1-[2-(benzylsulfamoyl)ethyl]-2-butylguanidine
CID 111062363
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111062382
2-[2-(benzylsulfamoyl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721167
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine
CID 111062383
1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
CID 111062384
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
2-[2-(benzylsulfamoyl)ethyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111062408
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (CID 111062380) is 2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCS(=O)(=O)NCc2ccccc2)cc1C.I.
What is the InChIKey of 2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is QNFPJPKKNHJWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.HI/c1-14-8-9-17(12-15(14)2)22-18(19)20-10-11-25(23,24)21-13-16-6-4-3-5-7-16;/h3-9,12,21H,10-11,13H2,1-2H3,(H3,19,20,22);1H.
What are the key properties of 2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 488.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111062380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).