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

C19H27IN4O2S — CID 110948075

IUPAC1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NC(C)c1ccccc1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-15(17-8-6-5-7-9-17)22-19(20-2)21-14-16-10-12-18(13-11-16)26(24,25)23(3)4;/h5-13,15H,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyNCOBRDDVSLUPTC-UHFFFAOYSA-N
MW502.42 g/mol
LogP2.98
Rot. Bonds6

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

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110948075) has the molecular formula C19H27IN4O2S and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110948075
Molecular FormulaC19H27IN4O2S
Molecular Weight502.42 g/mol
Exact Mass502.09
IUPAC Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NC(C)c1ccccc1.I
InChIInChI=1S/C19H26N4O2S.HI/c1-15(17-8-6-5-7-9-17)22-19(20-2)21-14-16-10-12-18(13-11-16)26(24,25)23(3)4;/h5-13,15H,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyNCOBRDDVSLUPTC-UHFFFAOYSA-N
XLogP2.98
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 52.98
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

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171683
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948077
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(1-phenylethyl)guanidine
CID 110949090
1-[(4-fluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949028
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134253
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110997953
2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
2-methyl-1-(1-phenylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 110948318
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949845
4-(dimethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 2914743

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110948075) is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is NCOBRDDVSLUPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.HI/c1-15(17-8-6-5-7-9-17)22-19(20-2)21-14-16-10-12-18(13-11-16)26(24,25)23(3)4;/h5-13,15H,14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110948075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).