1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide

C17H31IN4O2S — CID 111943432

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCc1ccccc1S(=O)(=O)N(C)C.I
InChIInChI=1S/C17H30N4O2S.HI/c1-14(2)9-8-12-19-17(18-3)20-13-15-10-6-7-11-16(15)24(22,23)21(4)5;/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyOLZSNMOGXNXTRK-UHFFFAOYSA-N
MW482.43 g/mol
LogP2.66
Rot. Bonds8

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide (PubChem CID 111943432) has the molecular formula C17H31IN4O2S and a molecular weight of 482.43 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
PubChem CID111943432
Molecular FormulaC17H31IN4O2S
Molecular Weight482.43 g/mol
Exact Mass482.12
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCc1ccccc1S(=O)(=O)N(C)C.I
InChIInChI=1S/C17H30N4O2S.HI/c1-14(2)9-8-12-19-17(18-3)20-13-15-10-6-7-11-16(15)24(22,23)21(4)5;/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H2,18,19,20);1H
InChIKeyOLZSNMOGXNXTRK-UHFFFAOYSA-N
XLogP2.66
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691875
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173669
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111417849
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
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-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641284
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
CID 111212345
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111891219
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349683

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide (CID 111943432) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide is C/N=C(\NCCCC(C)C)NCc1ccccc1S(=O)(=O)N(C)C.I.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
The InChIKey is OLZSNMOGXNXTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S.HI/c1-14(2)9-8-12-19-17(18-3)20-13-15-10-6-7-11-16(15)24(22,23)21(4)5;/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide has a molecular weight of 482.43 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111943432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).