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

C20H29IN4O2S — CID 110948077

IUPAC2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-5-21-20(23-16(2)18-9-7-6-8-10-18)22-15-17-11-13-19(14-12-17)27(25,26)24(3)4;/h6-14,16H,5,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyPGLSUXPZUYATKU-UHFFFAOYSA-N
MW516.45 g/mol
LogP3.37
Rot. Bonds7

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

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110948077) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110948077
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-5-21-20(23-16(2)18-9-7-6-8-10-18)22-15-17-11-13-19(14-12-17)27(25,26)24(3)4;/h6-14,16H,5,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyPGLSUXPZUYATKU-UHFFFAOYSA-N
XLogP3.37
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673
4-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110950069
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203740
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948075
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659503
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686605
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848923
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111160762
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950097
1-cyclopentyl-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110990034
1-[2-(2-chlorophenyl)ethyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 111882757

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110948077) is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N(C)C)cc1)NC(C)c1ccccc1.I.
What is the InChIKey of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is PGLSUXPZUYATKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-5-21-20(23-16(2)18-9-7-6-8-10-18)22-15-17-11-13-19(14-12-17)27(25,26)24(3)4;/h6-14,16H,5,15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide?
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110948077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).