1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

C15H26N4O2S2 — CID 111610620

IUPAC1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)NCC(C)(C)SC
InChIInChI=1S/C15H26N4O2S2/c1-15(2,22-4)12-18-14(16-3)17-10-11-19-23(20,21)13-8-6-5-7-9-13/h5-9,19H,10-12H2,1-4H3,(H2,16,17,18)
InChIKeyDRLNLPABGYRGPS-UHFFFAOYSA-N
MW358.53 g/mol
LogP1.27
Rot. Bonds8

About 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine

1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111610620) has the molecular formula C15H26N4O2S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111610620
Molecular FormulaC15H26N4O2S2
Molecular Weight358.53 g/mol
Exact Mass358.15
IUPAC Name1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccccc1)NCC(C)(C)SC
InChIInChI=1S/C15H26N4O2S2/c1-15(2,22-4)12-18-14(16-3)17-10-11-19-23(20,21)13-8-6-5-7-9-13/h5-9,19H,10-12H2,1-4H3,(H2,16,17,18)
InChIKeyDRLNLPABGYRGPS-UHFFFAOYSA-N
XLogP1.27
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111609225
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609855
1-[2-(benzenesulfonamido)ethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111891442
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111611474
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111609288
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610729
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611729
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111611926
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609854
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955706

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111610620) is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is C/N=C(/NCCNS(=O)(=O)c1ccccc1)NCC(C)(C)SC.
What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is DRLNLPABGYRGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S2/c1-15(2,22-4)12-18-14(16-3)17-10-11-19-23(20,21)13-8-6-5-7-9-13/h5-9,19H,10-12H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 358.53 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111610620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).