2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine

C14H21N3O2S — CID 122099318

IUPAC2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCS(=O)(=O)C2CC2)cc1C
InChIInChI=1S/C14H21N3O2S/c1-10-3-4-12(9-11(10)2)17-14(15)16-7-8-20(18,19)13-5-6-13/h3-4,9,13H,5-8H2,1-2H3,(H3,15,16,17)
InChIKeyVZUUGSDLYXMQKJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.61
Rot. Bonds5

About 2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine

2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine (PubChem CID 122099318) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine
PubChem CID122099318
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCS(=O)(=O)C2CC2)cc1C
InChIInChI=1S/C14H21N3O2S/c1-10-3-4-12(9-11(10)2)17-14(15)16-7-8-20(18,19)13-5-6-13/h3-4,9,13H,5-8H2,1-2H3,(H3,15,16,17)
InChIKeyVZUUGSDLYXMQKJ-UHFFFAOYSA-N
XLogP1.61
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
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-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
2-[2-(4-bromophenyl)sulfonylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111807871
2-[2-(benzylsulfamoyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111062380
4-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-cyclopropylbutanamide
CID 111066104
1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111076217
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111073241
N-[4-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086215
2-(5-cyclohexyloxypentyl)-1-(3,4-dimethylphenyl)guanidine
CID 111808468
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099393

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine (CID 122099318) is 2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCS(=O)(=O)C2CC2)cc1C.
What is the InChIKey of 2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is VZUUGSDLYXMQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-3-4-12(9-11(10)2)17-14(15)16-7-8-20(18,19)13-5-6-13/h3-4,9,13H,5-8H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine?
2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 295.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 122099318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).