1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine

C18H32N4O2S — CID 111579771

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine
SMILESC/N=C(\NCCCCC(C)C)NCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C18H32N4O2S/c1-16(2)9-7-8-12-20-18(19-3)21-13-14-25(23,24)22-15-17-10-5-4-6-11-17/h4-6,10-11,16,22H,7-9,12-15H2,1-3H3,(H2,19,20,21)
InChIKeyWHUUVDNXVGMURQ-UHFFFAOYSA-N
MW368.55 g/mol
LogP2.10
Rot. Bonds11

About 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine

1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine (PubChem CID 111579771) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine
PubChem CID111579771
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine
SMILESC/N=C(\NCCCCC(C)C)NCCS(=O)(=O)NCc1ccccc1
InChIInChI=1S/C18H32N4O2S/c1-16(2)9-7-8-12-20-18(19-3)21-13-14-25(23,24)22-15-17-10-5-4-6-11-17/h4-6,10-11,16,22H,7-9,12-15H2,1-3H3,(H2,19,20,21)
InChIKeyWHUUVDNXVGMURQ-UHFFFAOYSA-N
XLogP2.10
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 52.10
H-Bond Donors ≤ 53
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

1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417480
1-[2-(benzylsulfamoyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224583
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005294
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182165
1-[2-(benzylsulfamoyl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341141
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609855
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938900
2-methyl-1-(5-methylhexyl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111579997
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673042
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686199

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine (CID 111579771) is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine is C/N=C(\NCCCCC(C)C)NCCS(=O)(=O)NCc1ccccc1.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine?
The InChIKey is WHUUVDNXVGMURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-16(2)9-7-8-12-20-18(19-3)21-13-14-25(23,24)22-15-17-10-5-4-6-11-17/h4-6,10-11,16,22H,7-9,12-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine?
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine has a molecular weight of 368.55 g/mol, XLogP of 2.10, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine is sourced from PubChem (CID 111579771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).