1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine

C17H30N4O2S — CID 111891219

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C17H30N4O2S/c1-6-14(7-2)12-19-17(18-3)20-13-15-10-8-9-11-16(15)24(22,23)21(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,20)
InChIKeyZOOPJJNRAYPQPE-UHFFFAOYSA-N
MW354.52 g/mol
LogP2.04
Rot. Bonds8

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine (PubChem CID 111891219) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
PubChem CID111891219
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C17H30N4O2S/c1-6-14(7-2)12-19-17(18-3)20-13-15-10-8-9-11-16(15)24(22,23)21(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,20)
InChIKeyZOOPJJNRAYPQPE-UHFFFAOYSA-N
XLogP2.04
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.04
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-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678220
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111325814
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943432
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691875
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212345
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706857
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900566
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173669
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417849

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine (CID 111891219) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine is CCC(CC)CN/C(=N\C)NCc1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine?
The InChIKey is ZOOPJJNRAYPQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-6-14(7-2)12-19-17(18-3)20-13-15-10-8-9-11-16(15)24(22,23)21(4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine has a molecular weight of 354.52 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111891219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).