2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H39IN4O2S — CID 111212500

IUPAC2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccccc1CS(=O)(=O)NC(C)C.I
InChIInChI=1S/C21H38N4O2S.HI/c1-6-7-8-9-12-18(4)24-21(22-5)23-15-19-13-10-11-14-20(19)16-28(26,27)25-17(2)3;/h10-11,13-14,17-18,25H,6-9,12,15-16H2,1-5H3,(H2,22,23,24);1H
InChIKeySJNTWDMFKBBBKX-UHFFFAOYSA-N
MW538.54 g/mol
LogP4.16
Rot. Bonds12

About 2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111212500) has the molecular formula C21H39IN4O2S and a molecular weight of 538.54 g/mol. Its IUPAC name is 2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111212500
Molecular FormulaC21H39IN4O2S
Molecular Weight538.54 g/mol
Exact Mass538.18
IUPAC Name2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccccc1CS(=O)(=O)NC(C)C.I
InChIInChI=1S/C21H38N4O2S.HI/c1-6-7-8-9-12-18(4)24-21(22-5)23-15-19-13-10-11-14-20(19)16-28(26,27)25-17(2)3;/h10-11,13-14,17-18,25H,6-9,12,15-16H2,1-5H3,(H2,22,23,24);1H
InChIKeySJNTWDMFKBBBKX-UHFFFAOYSA-N
XLogP4.16
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 54.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212345
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195457
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111159888
2-methyl-1-(2-phenylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111342662
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029
1-(2-methoxyethyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110940082
1-heptan-2-yl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111195518
2-methyl-1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905737
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111361890

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111212500) is 2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCCCCCC(C)N/C(=N\C)NCc1ccccc1CS(=O)(=O)NC(C)C.I.
What is the InChIKey of 2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SJNTWDMFKBBBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2S.HI/c1-6-7-8-9-12-18(4)24-21(22-5)23-15-19-13-10-11-14-20(19)16-28(26,27)25-17(2)3;/h10-11,13-14,17-18,25H,6-9,12,15-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.54 g/mol, XLogP of 4.16, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111212500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).