1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

C20H38IN5O2S — CID 111691875

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccccc1S(=O)(=O)N(C)C.I
InChIInChI=1S/C20H37N5O2S.HI/c1-16(2)25(17(3)4)14-10-13-22-20(21-5)23-15-18-11-8-9-12-19(18)28(26,27)24(6)7;/h8-9,11-12,16-17H,10,13-15H2,1-7H3,(H2,21,22,23);1H
InChIKeyYPZAPDVRIWXAJO-UHFFFAOYSA-N
MW539.53 g/mol
LogP2.73
Rot. Bonds10

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111691875) has the molecular formula C20H38IN5O2S and a molecular weight of 539.53 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111691875
Molecular FormulaC20H38IN5O2S
Molecular Weight539.53 g/mol
Exact Mass539.18
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccccc1S(=O)(=O)N(C)C.I
InChIInChI=1S/C20H37N5O2S.HI/c1-16(2)25(17(3)4)14-10-13-22-20(21-5)23-15-18-11-8-9-12-19(18)28(26,27)24(6)7;/h8-9,11-12,16-17H,10,13-15H2,1-7H3,(H2,21,22,23);1H
InChIKeyYPZAPDVRIWXAJO-UHFFFAOYSA-N
XLogP2.73
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943432
1-[3-[di(propan-2-yl)amino]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111692171
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417849
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111691434
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905374
1-(3-cyclopentylpropyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111947009
1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691509
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111891219

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111691875) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1ccccc1S(=O)(=O)N(C)C.I.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is YPZAPDVRIWXAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2S.HI/c1-16(2)25(17(3)4)14-10-13-22-20(21-5)23-15-18-11-8-9-12-19(18)28(26,27)24(6)7;/h8-9,11-12,16-17H,10,13-15H2,1-7H3,(H2,21,22,23);1H.
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 539.53 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111691875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).