2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine

C18H32N4O2S — CID 111160691

IUPAC2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine
SMILESCCCCCCN/C(=N/Cc1ccccc1S(=O)(=O)N(C)C)NCC
InChIInChI=1S/C18H32N4O2S/c1-5-7-8-11-14-20-18(19-6-2)21-15-16-12-9-10-13-17(16)25(23,24)22(3)4/h9-10,12-13H,5-8,11,14-15H2,1-4H3,(H2,19,20,21)
InChIKeyNLCHCCJEMGITCQ-UHFFFAOYSA-N
MW368.55 g/mol
LogP2.57
Rot. Bonds10

About 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine (PubChem CID 111160691) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine.

Molecular Properties

Compound Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine
PubChem CID111160691
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine
SMILESCCCCCCN/C(=N/Cc1ccccc1S(=O)(=O)N(C)C)NCC
InChIInChI=1S/C18H32N4O2S/c1-5-7-8-11-14-20-18(19-6-2)21-15-16-12-9-10-13-17(16)25(23,24)22(3)4/h9-10,12-13H,5-8,11,14-15H2,1-4H3,(H2,19,20,21)
InChIKeyNLCHCCJEMGITCQ-UHFFFAOYSA-N
XLogP2.57
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110976483
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405448
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972892
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359857
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161689
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111169250
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111947985
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258919
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973908
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203938
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677622

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine?
The IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine (CID 111160691) is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine.
What is the SMILES notation for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine?
The canonical SMILES for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine is CCCCCCN/C(=N/Cc1ccccc1S(=O)(=O)N(C)C)NCC.
What is the InChIKey of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine?
The InChIKey is NLCHCCJEMGITCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-5-7-8-11-14-20-18(19-6-2)21-15-16-12-9-10-13-17(16)25(23,24)22(3)4/h9-10,12-13H,5-8,11,14-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine?
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine has a molecular weight of 368.55 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine is sourced from PubChem (CID 111160691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).